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  • Articles: DFG German National Licenses  (302)
  • 1995-1999  (27)
  • 1985-1989  (275)
  • 1997  (27)
  • 1987  (275)
  • Atomic, Molecular and Optical Physics  (302)
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  • Articles: DFG German National Licenses  (302)
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  • 1995-1999  (27)
  • 1985-1989  (275)
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  • 1
    Electronic Resource
    Electronic Resource
    On the dynamics of a linear and a nonlinear quantum oscillator with randomly changing harmonic frequency (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 265-272 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Numerical experiments with a nonlinear (λχ4) oscillator which has its harmonic frequency changing randomly with time reveal certain interesting features of its dynamics of quantum evolution. When λ = 0, the level populations are seen to oscillate. But, as the nonlinear coupling is switched on (λ 〉 0), a threshold is reached at λ = λc when the evolution is seen to be characterized by an abrupt transition dominantly to the highest available state of the unperturbed (initial) oscillator. It is shown that this transition probability is maximized at a particular value of λ. The time threshold for this transition decreases with increasing nonlinear coupling strength. The numerically obtained structures of the underlying quantum-phase spaces of the linear and nonlinear random oscillators are examined. Possible use of these results in a problem of chemical origin is explored. © 1997 John Wiley & Sons, Inc.
    Additional Material: 9 Ill.
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  • 2
    Electronic Resource
    Electronic Resource
    Electronic structure of testosterone: A semiempirical and ab initio assessment (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 279-289 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Testosterone (17β-hydroxy-4-androsten-3-one) was studied by the semiempirical AM1 and PM3 and ab initio STO-3G*, 3-21G*, and 6-31G* methods. The goals were to compare those methods and to know the electronic structure of the hormone. Full geometry optimization was performed, and two crystal conformers (T1 and T2), and experimental dipole moment in solution were used for comparison. One conformer with a dipole moment similar to the solvated conditions was generated. Total energy, entalphies, dipole moments, charges, electrostatic potentials, and highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbital (LUMO) were calculated. Root-mean-square (RMS) index of the theoretical molecules against T1 and T2 showed best results with the 3-21G* and 6-31G* methods, while AM1 gave better energies than PM3. Dipole moments were directed toward the OH group and the botton face of the A ring. The frontier orbitals were located along the C4-C5 π bond, particularly the LUMO was split between C4 and C5, predicting the action of enzymes at C5 yielding to 5α and 5β-reduced androgens. Electrostatic potentials might be also of biological importance since they are coincidental with the dipole-moment orientation. Finally, it is interesting that the solvatedlike conformer, its properties, and the OH group laid between the same group of T1 and T2 and with a total energy between the crystals and the gas phase or in vacuo conditions. This results might also explain the biology of testosterone and use them to model the hormone-receptor interaction. © 1997 John Wiley & Sons, Inc.
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  • 3
    Electronic Resource
    Electronic Resource
    Photoelectron spectra of molecules. II. Carboxylic acids and their esters (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 303-314 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: He I photoelectron (PE) spectra of four carboxylic acids and five esters are measured. Semiempirical and ab initio quantum chemical calculations are used for the interpretation of the spectra. The complex approach which uses empirically established relationships (the dependence of valence electron ionization energies on proton affinities in the gas phase, on the core level ionization energies, and on the structure) was developed. © 1997 John Wiley & Sons, Inc.
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  • 4
    Electronic Resource
    Electronic Resource
    Molecular orbital analysis of chemical carcinogens (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 323-328 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Simple molecular orbital calculations are employed in searching electronic parameters which may characterize the chemical carcinogens. Using frontier orbitals, the carcinogen-DNA bond formation is described as an electron transfer from the highest occupied molecular orbital (HOMO) of DNA to the lowest unoccupied molecular orbital (LUMO) of the carcinogen. Analysis of the DNA bases units shows that the electron donation occurs preferentially at the guanine site. The calculated low LUMO energy of several carcinogens indicate correctly the electrophilic character of these compounds. The difference between the carcinogen and the ultimate carcinogen is analyzed. Epoxides, free radicals, alkylating agents, and other metabolite forms are studied. A reasonable correlation is found between the LUMO energy and the carcinogenic function. © 1997 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
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  • 5
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulation of the free surface of liquid formamide (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 1123-1131 
    Details
    ISSN: 0020-7608
    Keywords: MD simulations ; liquid surface ; formamide ; molecular orientation ; molecular surface density ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Molecular dynamics simulations of liquid formamide(HCONH2) were carried out using the GROMOS software. The formamide molecule is represented by all of its atoms with all internal degrees of freedom. In contrast to other simulations dealing with bulk properties, this study focuses on the interface liquid-vacuum for the first time. We show that the molecular plane is tilted out of the surface, exposing the HCO group to the vacuum.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1123-1131, 1997
    Additional Material: 9 Ill.
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  • 6
    Electronic Resource
    Electronic Resource
    A very accurate grid method for the solution of Schrödinger equations: The helium ground state (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 1065-1078 
    Details
    ISSN: 0020-7608
    Keywords: very precise eigenvalues ; very accurate grid method ; general solution for Schrödinger equations ; rapidly convergent treatment for helium eigenvalues ; superconvergence ; optimization of grids ; treatment of continuum ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An extension to the theory of Schrödinger equations has been made which enables the derivation of eigenvalues from a consideration of a very small part of geometric space. The concomitant unwanted continuum effects have been removed. The theory enables very convergent or “superconvergent” calculations. In the case of the helium ground state, E=-2.90372437703411987 Eh was obtained from 251 terms. The result is comparable to that from the largest variation calculations so far carried out reinforced by extrapolation techniques. The theory is extensible to atoms and molecules irrespectively of the number of electrons or nuclear centers. In these cases, the advantage of “superconvergent” calculations will be more pronounced than in the case of helium.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1065-1078, 1997
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  • 7
    Electronic Resource
    Electronic Resource
    Noninteger principal quantum numbers increase the efficiency of Slater-type basis sets (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 1-11 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Roothaan-Hartree-Fock (RHF) calculations are carried out for the ground states of the atoms from helium to xenon using a minimal basis set of Slater-type functions whose principal quantum numbers are allowed to take variationally optimal noninteger values. The resulting energies are substantially superior to those obtained previously under the usual restriction that principal quantum numbers be positive integers. The energy lowering relative to the single-zeta wave functions of Clementi and co-workers ranges from 0.0066 Eh in He to 11.2 Eh in Xe. Our results are superior to those obtained by Höjer using a minimal basis set of unconventional binomially screened basis functions. Noninteger principal quantum numbers benefit d-orbitals the most; physically realistic negative d-orbital energies are obtained in all cases including those transition-metal atoms for which a conventional single-zeta STF basis leads to positive d-orbital energies. © 1997 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
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  • 8
    Electronic Resource
    Electronic Resource
    Ab initio study on the reaction of Sc+ + CH4 → Sc+(SINGLE BOND)CH2 + H2 (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 23-27 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An ab initio study on the reaction of the ground state (3D) and the excited state (1D) of Sc+ with methane was performed. Reaction channels on the singlet and triplet potential surface (PES) and the reaction mechanism are examined and discussed. Three regions of the potential surface was studied: the molecular complex, the C(SINGLE BOND)H insertion products, and the transition states for the reaction. Comparisons between singlet and triplet PESs show that the excited state (1D) of Sc+ has more reactivity with methane than does the ground state (3D) due to the spin quantum number conservation with the more stable insertion intermediate. © 1997 John Wiley & Sons, Inc.
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  • 9
    Electronic Resource
    Electronic Resource
    Influence of hybridization displacement charge on the description of electrostatic potentials of molecules with multiple electrophilic sites (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 67-76 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The importance of the hybridization displacement charge (HDC) in describing molecular electrostatic potential (MEP) maps was demonstrated by studying six molecules; pyrazine N-oxide, para-nitropyridine, 5-nitropyrimidine, 3-nitropyridazine, N2, and N2O. It is shown that continuously distributed HDC-corrected Löwdin charges reproduce the MEP features of these molecules, most of which have competing electrophilic sites, in agreement with ab initio results. Further, it is found that for homonuclear diatomic molecules MEP minima can be located properly using HDC-corrected Löwdin (or HDC-corrected Mulliken) continuously distributed charges, but these features cannot be obtained using the conventional Löwdin (or Mulliken) charges. It was shown that the order of molecular electric field (MEF) values near the different electrophilic sites becomes changed when one moves away from the molecules. Thus, pyridine-type nitrogen atoms are the preferred binding sites close to the molecules, while at large distances, effects of oxygen atoms of the NO groups become dominant. © 1997 John Wiley & Sons, Inc.
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  • 10
    Electronic Resource
    Electronic Resource
    Crystalline and local vibrations of paired bases in poly(dG)-poly(dC) interacting with the h-b-1 hydrogen bond (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 115-124 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Some types of atomic vibrations in a chain of the DNA type constructed of G-C pairs were studied. These are the atomic vibrations of the lateral groups of guanine and N(3)H(1)H(2) of cytosine connected by the hydrogen bond h-b-1 and the vibrations of the centers of masses of bases in the direction parallel to bonds h-b-i, i = 1-3. The vibrations mix partially due to the dependence of the energy of the bond h-b-1 on its length and split into two bands because of the interaction between neighboring base pairs. It was shown that the excitation of the bond h-b-1 results in the splitting off of the two local vibrations and in a small deformation of the chain in the vicinity of the pair with the localized hydrogen bond. The law of the dispersion of band vibrations, values of the split-off frequencies, and degree of poly(dG)-poly(dC) chain deformation were determined. © 1997 John Wiley & Sons, Inc.
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  • 11
    Electronic Resource
    Electronic Resource
    Modeling properties of the HF dimer in argon clusters (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 55-65 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We compare geometry configurations, vibrational properties, and electronic structures of (HF)2 in a free state and inside argon atom shells Arn. For the first stage, molecular dynamics calculations for the (HF)2 · Ar62 heterocluster are performed with the help of model potentials HF(SINGLE BOND)HF, Ar(SINGLE BOND)Ar, and Ar(SINGLE BOND)HF. Then, ab initio quantum chemistry analysis is carried out for the smaller systems (HF)2 · Ar15 and (HF)2 · Ar6 when keeping the argon atoms closest to the trapped dimer. We conclude that the hydrogen-bonded complex (HF)2 gains some extra stability inside the argon shells, originating primarily from a decrease of intermolecular distance RFF. Electronic structure calculations are in accord with the changes in dynamical properties, namely, a noticeable increase in the vibrational frequency assigned to the F(SINGLE BOND)F stretching mode (+25 cm-1) and decrease in rms deviations for the corresponding coordinate δFF. In addition to these changes, the argon atoms of the nearest solvent shell donate a small fraction of electron charge which is spent for an increase of population of the antibonding orbital σ*Hf(SINGLE BOND)Ff of the free monomer unit and shift orbital energies primarily of the lone-pair fluorine species. These shifts are greater than the changes due to geometry alterations and the possible inaccuracies of the calculation scheme. © 1997 John Wiley & Sons, Inc.
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  • 12
    Electronic Resource
    Electronic Resource
    Efficient evaluation of the algebrants of VB wave functions using the successive expansion method. I. Spin S = 0, ½ (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 245-259 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An efficient expansion method for the evaluation of VB matrix elements is introduced. The overlaps of VB wave functions of N electrons can be treated as algebrants, i.e., generalized determinants, of N × N matrices. An algebrant can be expanded with subalgebrants of lower orders in a successive way. By choosing Rumer spin bases and appropriately arranging the expansion, it is found that the number of unique subalgebrants involved in the expansion increases in a quite moderate way with N. In contrast to the traditional symmetric group approach, which explicitly utilizes all N! representation matrices, the new strategy incorporates the group theoretical factors in a simple way in the successive expansion. As only the unique subalgebrants are further expanded, the computational effort required by the new strategy scales in a very acceptable manner with the increasing number of electrons. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62: 245-259, 1997
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  • 13
    Electronic Resource
    Electronic Resource
    Characters of two-row representations of the symmetric group (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 261-264 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Characters of irreducible representations (irreps) of the symmetric group corresponding to the two-row Young diagrams, i.e., describing transformation properties of N-electron eigenfunctions of the total spin operators, have been expressed as explicit functions of the number of electrons N and of the total spin quantum number S. The formulas are useful in various areas of theory of many-electron systems, particularly in designing algorithms for evaluation of spectral density moments. © 1997 John Wiley & Sons, Inc.
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  • 14
    Electronic Resource
    Electronic Resource
    Computation of bond dissociation energy for sulfides and disulfides with ab initio and density functional theory methods (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 291-296 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The geometries and S-H, S-S, and S-C bond dissociation energies for hydrogen sulfide, hydrogen disulfide, methanethiol, dimethyl disulfide, and dimethyl disulfide were calculated with both ab initio (ROHF and MP2), hybrid (BHandH, BHandHLYP, Becke3LYP and Becke3P86), and nonlocal (BLYP and BP86) density functional theory (DFT) methods. In all studies the 6-31 + G(d) basis set is used. The computed results are compared to the experimentally obtained values, targeting the selection of a suitable ab initio or DFT method for the study of these systems. © 1997 John Wiley & Sons, Inc.
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  • 15
    Electronic Resource
    Electronic Resource
    Theoretical study on the pyrolysis mechanism and kinetics of β-hydroxyketones (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 297-302 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mechanism and kinetics for the decomposition of β-hydroxypropaldehyde, primary and secondary β-hydroxyketones, were studied by using ab initio RHF/6-31G and RHF/6-31G* methods. The activation barriers of these reactions were refined to be 39.57, 40.10, and 36.80 kcal mol-1 at the MP2/ /RHF/6-31G* level, respectively. The calculated results show that each decomposition is a concerted process with hydrogen transferring and bond breaking via a six-membered cyclic transition state. The thermal rate constants of the decomposition of primary and secondary β-hydroxyketones were obtained by calculating microcanonical probability fluxes through each transition state. It is theoretically confirmed that methyl substitution at the hydroxyl carbon of β-hydroxyketones causes a small enhancement in rates. The theoretical investigations of the mechanism and the rate constants are in agreement with the experimental results. © 1997 John Wiley & Sons, Inc.
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  • 16
    Electronic Resource
    Electronic Resource
    Numerical solution for the ground-state energy of the anisotropic Heisenberg model (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 13-21 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An analysis of the anisotropic Heisenberg model is carried out by solving the Bethe ansatz solution of the model numerically as a function of the anisotropy parameter for finite N. A brief introduction to the limit of the infinite chain is presented. The energy for a few special limiting cases of the anisotropy parameter in the Hamiltonian are worked out. Numerical results for finite cycles as well as for the infinite chain are given. Comparison can then be made with the case of finite increasing N. © 1997 John Wiley & Sons, Inc.
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  • 17
    Electronic Resource
    Electronic Resource
    Evaluation of a characteristic atomic radius by an ab initio method (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 47-53 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The MELD program is employed to evaluate the Slater average potential v(r) felt by an electron at the point r within an atom. The characteristic radius R of the atom is then defined by the classical turning point equation v(R) = -I, where I denotes the first ionization potential of the atom. The atomic radii defined in this way have a close correlation with the van der Waals atomic radii. © 1997 John Wiley & Sons, Inc.
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  • 18
    Electronic Resource
    Electronic Resource
    Accurate nonrelativistic energies for 2Pe states of the Li isoelectronic series (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 77-88 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Highly accurate upper bounds for several 2Pe states of the Li isoelectronic series obtained by extensive Hylleraas-Cl calculations are given. The best value for the 22Pe state (1s2p2) of Li is -5.21373920 au. The evaluation of the occurring integrals is given explicitly. Additionally, we present some expectation values and isotope energies of the Li isoelectronic series. © 1997 John Wiley & Sons, Inc.
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  • 19
    Electronic Resource
    Electronic Resource
    Hydrogen-bonding effects, electrostatic potential, and the antitumor activity of flavone acetic acid and related compounds. III. Ab initio studies on the conformation space (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 97-113 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Restricted geometry optimizations at the ab initio SCF level with the 3-21G basis set were employed to investigate the conformation space of flavone acetic acid (FAA) and its related compounds. All the conformations are produced from a conformation which is, according to our previous work, probably the active conformation in terms of antitumor activity shown by these compounds. Detailed studies on FAA were carried out while only brief discussions are made on the analogs. The main results obtained are that (1) FAA is a very flexible molecule, e.g., with the energy barrier up to about 3 kcal mol-1 from the reference conformation, the important torsional angle τ1 can change from 27.0° to 117.0°, τ2 from -168.0° to 2.0°, and τ3 from -50.0° to 30.0°; (2) the hydrogen-bonding effect plays an important role in determining lower-energy conformations; (3) among all the FAA conformations considered, some are active and some are inactive; (4) it seems that the analogs will have similar behavior to FAA when the torsional angle τ3 is restricted to the values which are around the equilibrium values; and (5) the hypothesis put forward previously has been further developed in this work. Now, we postulate that efficient charge transfers will lower the energy and that proper charge transfers will activate the molecule. There are mainly two different types of charge transfer corresponding to two different types of conformation, which are specified in this article. © 1997 John Wiley & Sons, Inc.
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  • 20
    Electronic Resource
    Electronic Resource
    Evaluation of screened nuclear attraction and electron repulsion molecular integrals over Gaussian basis functions (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 273-278 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Analytical solutions to the Yukawa-like screened Coulomb nuclear attraction and electron repulsion molecular basic integrals, as well as to the basic integrals required to compute the virial coefficient, over Gaussian basis functions, are derived and cast into a practical closed form, suitable to interface with modern codes for the calculation of molecular electronic structure. © 1997 John Wiley & Sons, Inc.
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  • 21
    Electronic Resource
    Electronic Resource
    Power series with rational coefficients for two-electron atom energies (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 1079-1089 
    Details
    ISSN: 0020-7608
    Keywords: large-order perturbation theory ; lie algebra ; three-body problem ; symbolic computations ; helium atom ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The method of o(4, 2) operator replacements is generalized. As a result, the series whose limiting values when the variable goes to  +∞ should correspond to the two-electron atom energies now have rational coefficients. This generalization allows one also to compute the series for the case of singlet S symmetry, a case which could not be considered in the previous original formulation of the method. Series with rational coefficients for the helium singlet and triplet S ground-state energy are calculated up to order 41 and 45, respectively. Moreover, symbolic computations also allow one to give the first few coefficients of these series for arbitrary values of the nuclear charge Z. Finally, a new method for analytic continuation to the limit  +∞ is presented for the energies of the helium singlet and triplet ground states.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1079-1089, 1997
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  • 22
    Electronic Resource
    Electronic Resource
    A study of bond-cleavage and bond-formation processes in some simple metathesis reactions (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 1099-1106 
    Details
    ISSN: 0020-7608
    Keywords: metathesis reactions ; bond order ; free valence ; minimum energy path ; nonsynchronization ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A few simple atom-transfer reactions (i.e., Ȧ+X-A→A-X+Ȧ) are studied by quantum mechanical ab initio methods. Emphasis is given to the detailed analysis of density matrices rather than to the energetics. Results reveal that during these reactions a small free valence always develops on the migrating atom at the transition state. The barriers in these reactions arise from the greater extent of bond cleavage in the reactant than that of bond formation in the transition state. Analysis of bond orders estimated from bond lengths using Pauling's relation also leads to the fact that the bond-cleavage process is more advanced than is the bond-formation process in these reactions.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1099-1106, 1997
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    Theoretical study on Pd dimer and trimer interaction with the hydrogen molecule (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 29-45 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The H2 interaction with the Pd dimer and trimer were studied using multiconfigurational self-consistent field (MC-SCF) calculations with the relativistic effective core potential (RECP); the correlation energy correction was included in the extended multireference configuration interaction (MRCI), variational and perturbative to second order. Here, we considered the Pd2 first six states: 3Σ+u, 1Σ+g, 3Πg, 3Δxy, 1Σ+u, and 3Σ+g. For them, the four geometrical approaches included were the side-on H2 toward Pd2, for the hydrogen molecule in and out the Pd dimer plane; the perpendicular end-on H2 toward Pd2; and the perpendicular end-on Pd2 to H2. The Pd2 ground state is 3Σ+u, which only captures H2 in the C2v end-on approach, softly relaxing the H(SINGLE BOND)H bond. The closed-shell 1Σ+g captures the H2 molecule in all the approaches considered: The side-on approach of this state presents deep wells and relaxes the H(SINGLE BOND)H bond, and the end-on approach captures H2 with a relatively longer H(SINGLE BOND)H distance and also a deep well. The 3Πg state was the only one which did not capture H2. For the triangular Pd3 clusters, H2 was approached in the C2v symmetry in and out of the Pd3 plane. In the triangular case, H2 was absorbed in both spin states, with deep wells and relaxing the H(SINGLE BOND)H distance. The linear Pd3 singlet and triplet states capture outside of the Pd3 and break the H(SINGLE BOND)H bond. © 1997 John Wiley & Sons, Inc.
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  • 24
    Electronic Resource
    Electronic Resource
    Total and partial decay widths in vibrational predissociation of the HeI2 van der Waals complex for lower initial vibrational excitations (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 89-96 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We presented a calculation of the total and partial decay widths of vibrational predissociation (VP) of the HeI2 molecule for low initial vibrational excitations from the lowest van der Waals (vdW) state with total angular momentum J = 0. A time-dependent golden rule wave-packet method was employed in our numerical calculations for the decay widths. The computed total decay widths, lifetimes, and rates of VP are in fairly good agreement with those extrapolated from the experimental data available. Predicted total decay widths as a function of initial vibrational levels exhibit a highly nonlinear behavior. These results demonstrate that a quantum mechanical decay mode for low vibrational excitation remains as well. The total propagation time needed in the time-dependent golden rule wave-packet calculations is much shorter than is the lifetime of the predissociation of HeI2. It is shown that the final-state interaction between the fragments is important for determining the final rotational-state distribution (partial decay width). We find that the major peak position in the final rotational-state distribution shifts to lower rotational energy levels with increase of the initial vibrational quantum number, which is evidently different from that for higher vibrational levels. This fact can be clearly explained by the dependence of the amount of kinetic energy released to the product degrees of freedom on the initial vibrational state. © 1997 John Wiley & Sons, Inc.
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  • 25
    Electronic Resource
    Electronic Resource
    Resonances and antibound states in a Morse potential (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 239-244 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We calculate the resonant and antibound state energies for a Morse potential with a centrifugal barrier using Siegert boundary conditions. Starting with a complex wave number k (purely imaginary for bound and antibound states), we integrate numerically from the origin up to a matching point using Numerov's method. The inward integration is performed using the corresponding (first-order) Riccati equation. The complex eigenvalues are found by matching the two logarithmic derivatives. We find narrow shape resonances within the well, above the dissociation limit, and broad resonances above the centrifugal barrier. Antibound states are found even with J = 0. © 1997 John Wiley & Sons, Inc.
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    A study of methanetetraol dehydration to carbonic acid (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 315-322 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two alternative dehydration reactions C(OH)4 → (HO)2CO + H2O and C(OH)4 + H2O → (HO)2CO + 2H2O are studied by ab initio Becke3LYP/6-311 + G** and MP2/6-31G** methods. Calculated energy and geometry characteristics of intermediates and transition states predict a catalytic effect of one water molecule and the exothermism of the transformations. Relevant HF/6-311 + G**, HF/6-31G**, HF/6-31G, and HF/3-21G calculations were performed for comparison. © 1997 John Wiley & Sons, Inc.
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  • 27
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    Generalized relativistic effective core potential: Gaussian expansions of potentials and pseudospinors for atoms Hg through Rn (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 1107-1122 
    Details
    ISSN: 0020-7608
    Keywords: relativistic pseudopotentials ; heavy atoms ; method of molecular calculation ; electronic structure ; Gaussian approximation ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Gaussian expansions of the generalized relativistic effective core potential (GRECP) components are reported for elements Hg through Rn. The accuracy of the analytical GRECPs is estimated by calculations of atomic transition energies with the numerical one-configurational wave functions in comparison with Dirac-Fock calculations. The results of the corresponding calculations with the RECPs of other groups are also given. An “averaged error” in the reproduction of the transition energies without the change of the occupation number of the 5d-shell is an order of magnitude smaller than that for the RECPs of other groups. As is demonstrated for the transitions with the change of the occupation number of the 5d-shell in mercury, the largest absolute error of the GRECP is only 1.5-2 times smaller than that of the energy-adjusted pseudopotential (PP) or the RECP of Ross et al. with the same space of explicitly treated electrons. However, the dispersion of these errors is 19⋅10-4 au for the energy-adjusted PP, 35⋅10-4 au for the RECP of Ross et al. and only 4⋅10-4 au for the GRECP. One-configurational spin-averaged calculations of the molecular properties for HgH and HgH+ are carried out and compared with the corresponding results of Häussermann et al.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1107-1122, 1997
    Additional Material: 17 Tab.
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    Introduction (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 1-1 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310102
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  • 29
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    Geometrical energy derivative evaluation with MRCI wave functions (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 33-44 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The theory of MCSCF and CI energy derivatives with respect to geometrical variations is briefly reviewed with special attention given to the MCSCF and MRCI energy gradients. A computational procedure is proposed for MRCI energy gradients that does not require the solution to any “coupled-perturbed MCSCF” equations, it does not require any expensive direct-CI matrix-vector products involving derivative integrals, and it does not require any derivative integrals to be transformed from the AO basis to the MO basis. An additional feature is that it does not require any changes to existing MCSCF gradient evaluation programs in order to compute MRCI gradients. The only difference in the two cases is the exact nature of the data passed to the gradient evaluation program from the previous steps in the computational procedure. The additional effort required to compute the entire MRCI energy gradient vector is approximately that required for one additional iteration of the MRCI diagonalization procedure and for one additional MCSCF iteration. For large scale MRCI wave functions, the MRCI energy gradient evaluation should only require about 10% of the effort of computing the wave function itself. This computational procedure removes a major computational botleneck of potential energy surface evaluation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310105
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    Reactive scattering in hyperspherical coordinates (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 65-71 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Preliminary results are presented for transition probabilities in the H + H2 system derived from an adiabatic representation in terms of surface functions on hyperspheres. Special attention is given to the resonance structure for transition probabilities in the first vibrational level.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560310108
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  • 31
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    Excitation energies, oscillator strengths, and frequency dependent polarizabilities of Be: Comparison of TDHF, EOM (second order), and MCTDHF (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 99-112 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Low-lying excitation energies from the ground state of Be were calculated using a basis set of 61 Cartesian Gaussian functions. Three approximations were employed: the time-dependent Hartree-Fock (TDHF), second-order equations-of-motion (EOM), and multiconfigurational time-dependent Hartree-Fock (MCTDHF). The TDHF excitation energies are 0.5-1.1 eV lower than experiment, and the EOM values are 0.3-1.2 eV lower than experiment, whereas the MCTDHF excitation energies deviate on the absolute average from experiment by only 0.03 eV. We found that in an MCTDHF calculation, any proper MCSCF stationary point is a good reference (i.e., initial) state, not just the ground state. Experimental values for oscillator strength are accurately known only for the 2s2X1S → 2s2p1P0 transition. The TDHF value and the MCTDHF value agree with experiment, but the EOM value does not. The agreement of the TDHF value with experiment seems to be coincidental, because for higher lying transitions the TDHF values differ by approximately a factor of two or more from the more accurate MCTDHF. Frequency independent polarizabilities, α(0), were also calculated with the TDHF, HRPA, and MCTDHF and frequency dependent polarizabilities, β(ω), were calculated with the MCTDHF. No experimental data for Be polarizabilities exist, but we expect the MCTDHF values to be among the most accurate calculations available.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560310112
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  • 32
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    Cellular spin resonance inversion by ion-induced dipolesThe editors regret the passing of Prof. Herbert A. Pohl. This manuscript was originally submitted to the Proceedings of the Sanibel 1986 Quantum Biology Meeting. It was completed by Prof. Pohl's son, Dr. Douglas Pohl of Georgia College in Milledgeville, GA. (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 19-29 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Cellular spin resonance (CSR) or electrorotation is the spinning of cells or other particulate matter in rotating electric fields. The spin rate of the (bio)particle varies markedly with the applied frequency and often is seen to have rather sharp maxima as the frequency is varied. In certain frequency ranges, living cells often are observed to undergo a striking inversion of their spin rate and then spin counter-clockwise (CCW) while the direction of rotation of the applied electric field is clockwise (CW).The CSR spectra are presumably due to dipolar interactions with the applied field, as are the spectra obtained by straightforward dielectrophoresis (DEP) techniques. The two spectra, however, differ radically in the low frequency ranges (below about 1 MHz). It is our objective to explain this apparently anomalous behavior.We believe that the anomaly appears primarily because one is comparing rotational with translational force responses. In the DEP techniques, the simpler translational force arising from the comparative polarizability of cell versus medium (water) gives a straightforward measure of the differential polarizability owing to volume and surface effects pro forma. In the CSR techniques the spin rate reflects the torque on the cells and hence emphasizes polarization at the outer periphery of the cells rather than that of the average overall polarizability.The problem is considered in terms of a living or dead cell rotating with an angular velocity Ω in a fluid medium of viscosity η when it is subject to an electric field rotating at angular frequency ω. It is observed in many experiments that Ω ≪ ω, and also that the sign of Ω for the same cell can change from CW to CCW and back to CW as the applied frequency ω of the CW electric field is increased. Moreover, the sign and magnitude of the CSR spectra differ for living and dead cells. All of these experimental results can be explained quantitatively by using Maxwell's equations and the dielectric properties of a lossy dielectric sphere in an ionically conductive dielectric fluid.
    Additional Material: 10 Ill.
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    Fixed closest distance of approach dipole potential mapping: An effective alternative to the monopole isopotential approach (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 181-191 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It has been shown that an easier procedure to the study of molecular electrostatic potentials than the prevalent monopole isopotential approach is to use a dipole as the mapping device: allow the dipole to move on a geometrical surface enclosing the molecule such that the distance between the surface and the nearest atoms of the molecule (closest distance of approach) is fixed, say at 2 Å, calculate the electrostatic interaction energy between the molecule and the dipole at different points of the surface, and let the dipole orient itself along the minimum energy direction and treat these minimum energies as the desired electrostatic potentials. Thus the favorable binding sites of a given molecule for other species along with their relative orientations can be obtained. This procedure has been applied to the nucleic acid bases using the necessary input data from two independent sources. Thus success of the procedure in predicting important features of molecular electrostatic potentials has been demonstrated.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560320204
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    Direct calculation of the Hartree-Fock interaction energy via exchange-perturbation expansion. The He … He interaction (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 149-164 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Hartree-Fock (HF) equations for the (He)2 system are solved using a suitable exchange perturbation technique. The HF interaction energy is then obtained directly from a rapidly convergent iteration procedure. The method remains convergent for short interatomic distances, where the interaction energy surpasses the energy of intraatomic excitations. The fast convergence of the method is a result of the proper treatment of the exchange-deformation effects. In the region of the van der Waals minimum, these effects account for 50% of the HF deformation energy.
    Additional Material: 5 Tab.
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    URL: http://dx.doi.org/10.1002/qua.560320202
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    Symmetry orbitals for one-electron band-structure computations of one-dimensional crystals (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 249-264 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The algorithm to derive symmetry orbitals for one-electron band-structure calculations of one-dimensional crystals presented by Božović and Delhalle [1] has been applied to extend the explicit formulation of symmetry-adapted linear combinations of Bloch sums to any line group isogonal to Cn or Cnv. We also point out how the transformation matrices that block-diagonalize the one-electron eigenvalue equation H(k)C(k) = S(k)C(k)E(k) can be determined. Finally, the extended-Hückel block-matrix dimensions of some typical quasi-one-dimensional transition metal compounds have been tabulated in order to give a measure for computational savings achievable by this technique.
    Additional Material: 2 Tab.
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    URL: http://dx.doi.org/10.1002/qua.560320208
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    Masthead (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320301
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    Alternant systems and their properties (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 313-347 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Neutral, ionic, and complete alternant systems are studied using the alternancy symmetry adapted (ASA) approach. This approach is based on an explicit construction of ASA operators that are up to the sign invariant with respect to the particle-hole symmetry transformation. These operators serve as building blocks of alternant systems, and they determine their characteristic properties. All Hamiltonians describing neutral alternant systems are explicitly constructed. Up to some minor restrictions, all Hamiltonians describing ionic and complete alternant systems are also explicitly constructed. Inversely, given a Hamiltonian Ĥ in a second quantization notation, one can easily check whether or not this Hamiltonian describes a neutral (ionic, complete) alternant system. All linear properties characteristic to neutral (ionic, complete) alternant systems are obtained. In particular, all one- and two-particle properties are derived in an explicit form. The properties obtained substantially generalize “classical” properties of alternant systems such as, in the case of neutral alternant systems, uniform charge density distribution, vanishing bond orders between atomic sites of the same parity, and alternancy selection rules for the electric dipole transitions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320304
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    The theory of chemical reaction dynamics. Edited by D. C. Clary, D. Reidel Publishing Company, Dordrecht, Holland, 1986 (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 397-397 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320308
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  • 39
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    Masthead (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320401
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  • 40
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    The functional derivatives of the Rayleigh's quotient - concept and applications (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 451-456 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The entity of generalized Rayleigh's quotient is introduced. A formalism involving calculation of the functional gradient and Hessian of the quotient reveals several properties that lean on the variational approach to the direct optimization of the ground state wave function. In particular, the link between a minimization of the generalized quotient and the solution to the “nonlinear Schrödinger equation” is elucidated. The concept of functional derivatives enables us to perform a direct optimization of the trial ket through the Newton-Raphson or the augmented Hessian method. Eventually, a “universal” perturbation theory is derived.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320405
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    Structure and properties of nonclassical polymers. V. On a class of nonalternant polymers with localized nonbonding bands (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 491-499 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The investigations on nonclassical polymers [4, 6, 12] have been extended to a new class of quasi-one-dimensional hydrocarbons. The latter are characterized by the occurrence of an infinitely narrow nonbonding band, originating from a new type of structural peculiarity. In contrast to the systems considered so far, the new polymers exhibit a strictly localized nonbonding band.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560320409
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    Handbook of gaussian basis sets: A compendium for ab-initio molecular orbital calculations. By Raymond Poirier, Roy Kari, and Imre Csizmadia. Elsevier science publishers B.V., Amsterdem, 1985 (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 549-549 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320414
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    Pair-excitation MCSCF treatment of small molecules in an optimized Slater-Transform-Preuss basis set (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 551-562 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Pair-excitation multiconfigurational self-consistent field (PEMCSCF) treatment of 11 small molecules (LiH, BeH2, BH3, BF, CH4, C2H4, C2H2, CH2O, NH3, H2O, and HF) has been carried out in a minimum basis set of Slater Transform Preuss functions as fitted by six cartesian gaussians (STP-6G). The advantages of accuracy without using a split basis are shown by comparison to familiar 4-31G and 6-31G calculations using molecular geometries optimized with STO-6G basis sets. A benefit is shown for the use of minimum basis fitted to STP functions: they overemphasize long-tail radial dependence to achieve long range basis sensitivity without increasing the basis size at the AO-to-MO transformation step in the configuration interaction portion of the MCSCF algorithm. Fully optimized STP-6G parameters are given and appear to be transferable as shown for acrolein. A FORTRAN listing of the full least squares fitting algorithm is available* for in situ generation of STP-6G orbitals energetically superior to 4-31G, or a less accurate STP-6G 1S, 2S, and 2P basis may be scaled directly as if they were STO-6G functions, but with considerably lower energy that with an STO-6G basis.
    Additional Material: 9 Tab.
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    URL: http://dx.doi.org/10.1002/qua.560320502
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    A gauge-variational calculation of molecular diamagnetic susceptibility (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 575-589 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In order to avoid the determination of the perturbed wave function in the susceptibility calculation of closed shell molecules, several authors have developed gauge-variation methods based on Rebane's work. The present work illustrates that introduction of a certain restriction in the gauge-variation method makes the susceptibility calculations exceptionally simple. The restriction involves the use of the Coulomb gauge so that the gauge-function satisfies Laplace's equation. The restriction was dictated by the demonstration of gauge-invariance of the Rayleigh-Schrouml;dinger perturbation theory of diamagnetism. The method with the prescribed restriction has been applied to the H2O molecule, as an example, to demonstrate the advantages.
    Additional Material: 2 Tab.
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    URL: http://dx.doi.org/10.1002/qua.560320504
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    Spin-Independent alternant systems (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 621-653 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Spin-independent alternant systems are analyzed using the alternancy symmetry adapted (ASA) approach. This approach is based on an explicit construction of ASA operators that either commute (altemant) or anticommute (antialternant) with the particle-hole symmetry operator K̂. The method yields an explicit construction and identification of all spin-independent Hamiltonians that describe altemant systems (neutral and/or ionic) as well as an explicit identification of all linear properties characteristic to these systems. It also establishes the connection between the spin-eigenstates and the particle-hole symmetry.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320602
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    The intramolecular conversion of monothioformic acid: An ab initio study (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 685-697 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A complete description of the rotational isomerism of monothioformic acid is presented. Ab initio results concerning the barrier heights and the energy difference between the stable isomers are in good agreement with the experimental data. A reduced potential function deduced from our calculations has been used to characterize the kinetics and thermodynamics of the rotational isomerization. The reported ab initio values of equilibrium constants are in good agreement with the experimental ones. From the analysis of the available experimental data, we have found that the free energy and enthalpy behavior are quite similar and that no noticeable entropy contributions are involved in the internal rotation, in agreement with previous studies on unimolecular isomerization processes.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320606
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    Electronic Resource
    Electronic Resource
    Sanibel Symposium (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 723-723 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320610
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    In memory of Professor Albert Szent-Györgyi (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 1-1 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320803
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  • 49
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    Equilbrium geometry and electrical polarizability of formic acid, formamide and their cyclic hydrogen-bonded paris (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 85-103 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The equilibrium geometry, stabilization energy, and electric polarizability of formic acid, formamide, and the three possible cyclic hydrogen-bonded pairs are obtained by ab initio calculations using the STO-3G, 4-31G, and 6-31G** bases. These three properties are found to be very much dependent on the basis set extension. The polarizability of the dimers is found to be basically additive in contribution from the monomeric moieties.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320813
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  • 50
    Electronic Resource
    Electronic Resource
    A method for the characterization of molecular conformations (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 133-147 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In the course of conformational motions of molecules the changes in shapes of electronic charge distributions follow that of the nuclear framework. However, this coupling between the changes in the nuclear geometry and electron density may depend on the actual nuclear displacement; the coupling may be weak or strong for a given conformational motion. It is of some interest to analyze how faithfully the charge density variations follow the nuclear displacements in a family of conformational rearrangements. In certain cases small conformational changes may induce large changes in the shape of charge density distributions, while in other cases large and qualitatively important conformational changes may involve qualitatively inessential distortions in the shape of electron distributions. In this article we describe a new classification of conformations based on those domains of nuclear configuration space within which the „shape groups“ (symmetry independent homology groups) of the electric charge density remain invariant. Such an analysis might be valuable when seeking correlations between molecular structure and certain biological or biochemical activities.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320817
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    Unified analytical evaluation of the two-center coulomb and hybrid integrals over slater-type orbitals (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 565-567 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two-center Coulomb and hybrid integrals are combined into a single expression by use of the formulas given by the author for the expansion of real and complex STO's about a point displaced from the orbital center. The final results are expressed in terms of the overlap integrals between STO's. Analytical formulas for the evaluation of these integrals have been established recently by the author.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310402
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    A unified theory of the stability of benzenoid hydrocarbonsDedicated to Prof. A. Gołȩbiewski (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 581-590 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The spectral density operator technique is proved to be a convenient tool for derivation of approximate topological formulae for total pi-electron energy (Epi) of benzenoid hydrocarbons (BHs). Developed mathematical formalism points out a common origin of three different measures for the stability of BHs, namely: resonance energy (RE), number of Kekule structures (K) and HOMO-LUMO separation (XHL). In turn, a novel topological invariant corresponding to “normalized” RE is derived. Numerical calculations for a representative set of BHs demonstrate effectiveness of the present approach. Various approaches to an estimation of BH stabilities are discussed.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310404
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    A computational study of some isomerization equilibria and their possible relation to vinyl chloride carcinogenicity (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 569-579 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: There is considerable evidence indicating that the primary in vivo DNA alkylation product of vinyl chloride, believed to be responsible for its carcinogenicity, is the 7-N-(2-oxoethyl) derivative of guanine. Using a representative keto-enol system, we have studied computationally two possible equilibria involving this adduct. The first is between the 2-oxoethyl derivatives of the keto and enol forms of the representative system, whereas the second is between the 2-oxoethyl derivative of the keto form and the corresponding hemiacetal. In the case of the analogous guanine derivatives, such equilibria could lead to disruption of the hydrogen bonding between guanine and cytosine in DNA and could cause miscoding and replicational and transcriptional errors. An ab initio self-consistent field molecular orbital study has been carried out using the GAUSSIAN 82 system of programs. Optimized structures and energies have been calculated at the 2-21G level for the representative keto-enol system and its 2-oxoethyl and hemiacetal forms. The formation of the 2-oxoethyl adduct was found to have no significant effect upon this keto-enol equilibrium, which strongly favors the keto form. Our calculations further show hemiacetal formation to be an unlikely possibility for this system. On the basis of these results and recent data on guanine tautomers, we speculate about the analogous equilibria involving the guanine derivatives.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310403
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    Selection rules in alternant systems (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 591-603 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The CI space Xn generated by n electrons moving over 2n spin orbitals is considered. It is shown that the transitions between different eigenstates ψi ∊ Xn of alternant and weakly alternant Hamiltonians are governed by some special selection rules. These selection rules are characteristic to alternant systems, and they do not apply to nonalternant systems. The set of all such selection rules can be easily derived from the splitting theorem. In particular, the selection rules associated with spin independent alternant systems are considered. As an example, the PPP Hamiltonian Ĥp describing netural alternant hydrocarbons is treated. In the case of electron dipole transitions between eigenstates ψi ∊ Xn of the Hamiltonian Ĥp, the selection rules obtained are in agreement with the selection rules derived previously by Pariser and McLachlan.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310405
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    Algebraic structure count of rotagraphs (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 605-609 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An asymptotic formula describing a dependence of the algebraic structure count (ASC) of the even-membered rotagraphs on its size (N) is derived from the backfolding theorem for the electronic band structure. This new result imposes very strict constrains on ASC as a function of N.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310406
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    Unitary transformation on the model space. Comparison of Brandow's and Kirtman's versions of quasidegenerate many body perturbation theory (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 625-638 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper we study the unitary transformations on the model space in quasidegenerate many body perturbation theory (QDMBPT). From this point of view we compare Brandow's and Kirtman's versions of QDMBPT up to the fifth order of perturbation expansion. We show that, starting from Brandow's QDMBPT, we can derive various versions of effective Hamiltonians order by order, of which the Kirtman's version is the simplest one. The operator of unitary transformation we express through the correlation operator.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310408
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  • 57
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    Electronic Resource
    Generalized Hellmann-Feynman theorem in the Xα method (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 639-647 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In the Xα method a generalized Hellmann-Feynman theorem has been derived, and its most important applications are presented. A formula for electronegativity using the definition of electronegativity given by Iczkowski and Margrave and the magnetic nuclear shielding factor and its relation to the electronegativity have been obtained. The virial theorem of the Xα method has also been derived with the aid of the Hellmann-Feynman theorem.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310409
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    Theoretical studies on conformational preferences of modified nucleic acid base N6-(N-glycylcarbonyl) adenineNCL communication number 3891. (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 611-623 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Conformational preferences of modified nucleic acid base N6-(N-glycylcarbonyl) adenine, gc6Ade, have been investigated using the quantum chemical PCILO (Perturbative configuration interaction using localized orbitals) method. The multidimensional conformational space has been searched using selected grid points formed by combining various torsion angles that take favored values derived from energy variation with respect to each torsion angle individually. The theoretically predicted most stable, minimum energy conformation of the molecule is such that the substituent on N(6) spreads away from the imidazole moiety of the adenine ring, thus keeping distal orientation. The preferred molecular orientation is stabilized by an intramolecular hydrogen bond from N(11)H of the amino acid to N(1) of the adenine. The carboxylic group of the substituent is trurned away in relation to N(11)H…N(1) and is perpendicular to the plane through the rest of the moleculeThe alternative stable conformation corresponding to an 0.8 kcal/mol higher energy has a coplanar carboxylic group turned towards the same side as N(11)H…N(1) and is exhibited in the crystal structure of the nucleoside derivative, gc6A. Energetically, the carboxyl group may change its orientation over a wide range, without much destabilization. This suggests probing by the carboxyl group of the molecular environment in the vicinity of the anticodon in tRNA.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310407
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    Intermolecular interactions: Reliability of results obtained for small hydrogen bonded dimers by Claverie's method (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 649-662 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Energies and geometries for a number of small hydrogen bonded dimers have been calculated by semiempirical method based on a perturbation approach. Results have been compared with experimental and the best theoretical data. A quite good description of equilibrium configurations has been obtained in every case when local multipoles from sufficiently accurate wave functions have been used. Hydrogen bond lengths have not been predicted with sufficient precision. Results indicate, however, that it should be possible to achieve improvement in the framework of the applied calculation scheme by modification of the parameter values.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310410
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    Electronic Resource
    Brillouin zone treatment in total energy calculations of Peierls distorted chains (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 131-136 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Most band structure calculations approximate the integral over the Brillouin zone of momentum (i.e., wave vector) dependent properties with an appropriately weighted sum over a discrete set of points in the Brillouin zone. The best choice for such a set of points has long been a point of discussion in crystalline band structure calculations. For one-dimensionally periodic systems, however, the usual choice of points has been evenly spaced points in the one-dimensional Brillouin zone with equal weights. We have analyzed the exact error for the integral over the π band of a tight-binding model of trans-polyacetylene as a function of bond alternation. We find that the error in π band energy decreases in magnitude as q-2, where q is the total number of points treated in the Brillouin zone, for the metallic polyacetylene system with equal bond lengths. As bond alternation increases, however, we find that the error in π band energy decreases in magnitude roughly exponentially as a function of bond alternation for any given value of q. We find that this systematic change in error as a function of bond alternation can lead to either apparent overestimation or underestimation of the equilibrium dimerization and stabilization energy of Peierls distorted systems using first-principles total energy calculations.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320716
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    A dynamical approach to electron transfer reactions (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 321-339 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A time-dependent approach to molecular dynamics involving both electrons and nuclei is formulated to study the interaction between electronic structure and nuclear geometry during electron transfer processes. The formulation uses the time-dependent variational principle to obtain a Hamiltonian system of first-order ordinary differential equations for wave function parameters from the quantum mechanical Schrödinger equation. We apply the formulation to a two-level model. In this first application, the nuclei are treated classically. The electron transfer process in both the “normal” and the “abnormal” case is studied and discussed. The role of the nuclear motion in the electron transfer process is clearly exhibited in both two and three moiety systems. For small coupling the difference in evolution between the dynamics using adiabatic and diabatic basis states shows the importance of nuclear motion in the process. Then various aspects of applications to realistic systems are discussed, and the techniques to treat those applications are outlined.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320734
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    Complex perturbation and deperturbation procedures applied to photofragmentation cross-section calculations (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 377-387 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We describe a procedure to calculate resonance energies that is based on the addition of a complex perturbation to a one-channel or multichannel description of a quantum system. The perturbation has the effect of modifying the boundary conditions so that the perturbed problem leads to the search of the eigenvalues of a bound system. The energies cannot be exploited directly. A point Padé procedure is subsequently applied to remove the perturbation. Tests are made on a well-known one-channel example. Another application is made to two simple photofragmentation processes: photoionization of the ground state hydrogen atom and photodissociation of the HBr molecule. The complex perturbation in this instance is the change of the photon frequency into a complex quantity.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320738
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    Toward fully numerical evaluation of momentum space Hartree-Fock wave functions. Numerical experiments on the He atom (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 425-433 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Direct evaluation of momentum space Hartree-Fock wave functions require accurate numerical integrations. The purpose of this computer experimentation with the Gauss-Legendre method is to examine the sensitivity of calculated properties on the truncation of the interval of integration for the radial variable.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320742
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    Calculation of spectra and spin-spin coupling constants using a coupled-cluster polarization propagator method (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 475-485 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We present a coupled-cluster polarization propagator method based on a coupled cluster singles and doubles reference state. Applications to the Be atom show that we may calculate electronic excitation energies with an average absolute error of about 0.08 eV using this method. We have also calculated the nuclear spin-spin coupling constant of 1H19F to be 524.4 cps, in good agreement with experiment. For Be there is a large effect of using coupled-cluster rather than a low-order Rayleigh-Schrödinger expansion, whereas the coupling constant of HF is less sensitive to this improvement in the reference state.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320746
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    Electronic Resource
    A new symmetric group program for direct configuration interaction studies of molecules (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 513-521 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A symmetric group approach is presented for performing large scale, direct configuration interaction (CI) studies of electronic correlation effects in molecules. Two alternative graphical methods are described for representing very large sets of lexically ordered orbital configurations. One is suited for truncations in the number of core orbitals and the other for changes in the number of virtual orbitals. The Hamiltonian matrix elements are constructed using a graphical approach for localizing the one-and two-electron contributions. Compact and direct algorithms are given for calculating the irreducible representation matrices of S(N) for the “line-up” permutations. The program implementation of the CI procedure, PEDICI, calculates directly firstorder molecular one-electron properties and transition probabilities from a multireference space for general excitation schemes.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320750
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    Electronic Resource
    Spectroscopic order out of spectroscopic chaos (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 747-753 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A concept is advanced explaining how low resolution studies of chaotic spectral regions can result in assignable regular spectra. The concept draws on ideas from resonance scattering theory, and application is made to interpretation of vibrational spectra in the quasicontinuum.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310507
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    On the localization of resonances (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 795-821 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The notion of resonances in different settings is discussed. Two methods for localizing the resonances in the complex plane are given and applied to model potentials.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310509
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    Electron localization in clusters (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 573-587 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The quantum path integral molecular dynamics method was utilized to explore the compositional, structural, and size dependence of localization mode of an excess electron in ionic and hydrogen-bonded clusters, providing information on the nature of surface states and on isomerization induced by electron attachment in large finite systems.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320758
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    Geometry optimization of organometallic complexes: A study of basis sets (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 503-512 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Total geometry optimizations are reported for Cr(CO)6, HMn(CO)5, Fe(CO)5, Ni(CO)4, Cr(C6H6)2, Fe(C5H5)2, Ni(C4H4)2, Cr(NO)4, (C5H5)Mn(CO)3, and (C6H6)Cr(CO)3. A variety of basis sets were examined, and, based on the results, a relatively compact and accurate basis set is proposed. The differences between the calculated and experimental metal-carbonyl, metal-benzene, and metal-nitrosyl bond distances average 0.03, 0.08, and 0.07 Å, respectively. Calculated metal-cyclopentadienyl bond lengths were found to be an average of 0.15 Å longer than experimental bond lengths. Addition of electron correlation at the perfect pairing GVB level reduced the average difference in the metal-cyclopentadienyl bond length to 0.08 Å.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320749
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    Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: A comparison with configuration interaction (CCSD, CISDT, and CISDTQ) results for the harmonic vibrational frequencies, infrared intensities, dipole moment, and inversion barrier of ammonia (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 495-501 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The analytic energy gradient method that we have recently implemented for CCSD wave functions is applied to fully optimize the pyramidal C3v and planar D3h structures of ammonia. Using a double-zeta plus polarization basis set, results for harmonic vibrational frequencies, infrared intensities, and dipole moments have been obtained. Comparison with different levels of truncated configuration interaction suggests that CCSD values are of better than CISD quality and generally closer to CISDTQ results.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320748
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    Excited state properties utilizing effective core potentials (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 539-545 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Effective core potentials are utilized in conjunction with polarization propagator calculations of excited state properties. The propagator method employed is based on an antisymmetrized geminal power wave function as the reference state. Calculations are presented on the low-lying excited states of HF and NaH. All-electron and valence-electron results are compared for HF. The choice of basis set is found to be very important for obtaining good results.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320753
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    Effect of vibronic coupling on the long range intermolecular interaction (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 569-572 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The nonadiabatic energy correction term of the hydrogen molecule at large separation is discussed to determine whether or not the nuclear motion induces the inter-atomic interaction potential. Nonadiabatic vibrational motion of nuclei induces the internal charge polarization of atoms to give the novel correction term to the London R-6 force. The correction term is (4/M) (1/R3), which is important at large R despite the overwhelming magnitude of nuclear mass.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320757
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    Ab initio studies of hyponitrous acid (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 603-612 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320761
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    Experimental and theoretical studies of tautomers of nucleic acid bases (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 765-766 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320782
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    Experimental and theoretical studies of the stabilities and infrared spectra of the cytosine tautomers (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 763-764 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320781
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    Schrödinger's equation and continued fractions (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 699-712 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Various connections between Jacobi matrices, continued fractions, orthogonal polynomials, three-term recurrence relationships, and the time-independent Schrödinger equation are reviewed and applied to obtain bound states and/or resonances for (1)The inverted oscillator Hamiltonian (1/2) (p2 - r2)(2)The Coulomb plus oscillator Hamiltonian p2 - zr-1 + (r + β)2/4α2(3)A general Hamiltonian P2 + V(r) in the lattice approximation with explicit examples for V(r) = -z/r or λr It is pointed out that a scattering theory follows naturally from the properties of the subdominant boundary value solution to the associated recurrence relationship. As an example we calculate the lattice Coulomb s wave phase shift.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320769
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    Photoelectron spectra of some compounds containing the trifluoromethyl group (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 737-742 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The HeI and HeII photoelectron spectra of CF3Cl, CF3Br, CF3I, CF3CCH, CF3CCl3, CF3COOH, CF3COOCH3, CF3COOCF3, CF3COOH2COCH3, (CF3)2CHOH, CF3CH2OH, trifluoromethyltoluene, and 2, 4, 6-tris(trifluoromethyl)-1, 3, 5-triazine have been recorded under low and high resolution. Special attention has been paid to ionizations arising from MO's with a significant contribution of fluorine atomic orbitals. HeII/HeI intensity comparisons were also useful in the assignment of “CF3-group orbitals.” The results indicate that the electronic structure of the CF3 group remains rather unaffected by the rest of the molecule.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560320772
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    Quantum chemical calculations on ion pairs. II. Structure of haloacetic acids in aqueous solution (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 753-754 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320776
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    An exact projection method for the lowest eigenstate of singular multidimensional Schrödinger equations (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 755-755 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320777
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    Electron correlation described by extended geminal models: The EXGEM4 and EXGEM5 models (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 951-974 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Within the framework of the general extended geminal model, two new approximate models EXGEM4 and EXGEM5 are introduced. The models are tested against full CI calculations on the water molecule for three different nuclear configurations and a full CI potential energy curve for the LiH molecule in the ground state. On the basis of these calculations, it is suggested that the models will yield electronic correlation energies with an accuracy of 1-2% of the corresponding full CI result.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310609
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    Approximate solutions of Heisenberg Hamiltonians (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 903-925 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Even when each atom of a 2n-center cluster or molecule only brings one active electron in one atomic orbital, the size of the Heisenberg Hamiltonian matrix increases as C2nn. Simple truncations of this matrix would result in size consistence defects, as evident from the isomorphism between Heisenberg and configuration interaction (CI) matrices. Geometry-dependent Heisenberg Hamiltonians derived from accurate ab initio calculations on the two-center systems have proved to be very efficient for conjugated hydrocarbons and for alkali metals; in order to apply this approach to intermediate size systems (10-20 centers), a rational procedure is proposed consisting of the selection of a truncated set of determinants (of low energy) and a dressing of the truncated Hamiltonian matrix under the perturbation of the other determinants. The second order dressing is analogous to a so-called “shift Bk procedure” or Generalized Degenerate Perturbation theory and is weakly dependent on an E0 parameter. Tests performed on various 8- and 10-atom systems show the accuracy of the procedure. An iterative selection of the truncated basis set and proper choices of the E0 values allow one to obtain the whole lower part of the spectrum. The calculated geometries are satisfactory. Some preliminary applications are reported concerning the C12H14 dodecahexene linear chain, perfectly fitting with previous extrapolations.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310606
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    Core projection effects in atomic frozen-core calculations: A numerical analysis (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 975-988 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Frozen-core calculations on the (He) 2s22p6 - 1S state of the F- ion and the (Ar) 3d44s2 - 5D state of the Cr atom, obtained with differently reduced basis sets and different core-projection schemes, are presented and compared with the corresponding all-electron results in order to analyze the behavior of the core projection under these circumstances. Severe truncation of the valence basis set can give frozen-core results noticeably deviated from the all electron values if the regular projection (projection factors xg = 2.0) is adopted. Much better results are obtained in these cases if a softer projection (xg = 1.0) is used for those core orbitals having high electronic density in regions where the valence basis set has low flexibility. In these circumstances the expectation value of the core projector becomes a nonvanishing correction to the valence energy because the core-valence orthogonality is incomplete after core projection.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310610
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    Maximum overlap method and the bond strength (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 1-11 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: According to the maximum overlap method and the concept that the overlap integral may be used as an indicator of bond strength, a further discussion of bond strength F, an universal formula of F, and the correlation between the bond strength discussed here and that defined by Pauling have been given in this paper. For the type of molecule MLk, under the approximations of k = 2 and using the projection method of the angular part of bond orbitals, the same results as those derived by Pauling can be obtained from the universal formula. From the same formula, two more equations containing g and h atomic orbitals have been derived.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320102
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    The “measurement problem” in quantum chemistry and the interpretation of phenomenological damping terms in the method of classical trajectories for nonadiabatic molecular collisions (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 31-33 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A “measurement” interpretation is given to the phenomenological damping terms invoked by Dunne, Stamper, and Murrell to resolve density matrices to pure states following time evolution in a nonadiabatic molecular collision.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320105
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    Pharmacological activities in thermal proteins: Relationships in molecular evolution (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 347-349 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320832
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    Theory of condensed matter and new materials (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 15-29 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An attempt is made to analyze the present state of first-principles methods used in solid state theory to elucidate where these methods derive their strength and why they may be expected to gain even more predictive power in the near future. The latter will depend on the success of recently contemplated improvements. As regards the ground state properties of solids, there are two - in principle -  rigorous ways of treating the associated N-electron problem. One is based on the Hohenberg-KohnSham (HKS) theory, which maps the electronic pair correlation onto a strictly local, energy-independent potential that occurs in the associated one-particle equations. The alternative approach, which will not be discussed in this paper, is connected with determining quasi-particle amplitudes from the Dyson equation, where the information on the electronic pair correlation is absorbed into a nonlocal energy-dependent self-energy operator.Distinctly different from HKS theory, which only applies to ground states, the quasi-particle scheme lends itself to describe excitations (e.g., interband transitions) just as well. We shall furthermore discuss a generalization of the HKS theory that explains why naive extensions of this approach to excited states have been relatively successful in a variety of cases.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560320705
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    A quasiparticle calculation of the dispersion curves of gallium arsenide based on a full Hartree-Fock approximation (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 45-53 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We present for the first time a calculation of the one-electron excitations of gallium arsenide that explicitely accounts for the exchange nonlocality. The calculation has been performed in two steps: (1) An exact valence electron Hartree-Fock computation provides a self-consistent one-body density matrix and defines the one electron valence and conduction wave functions subspaces. (2) An effective Hamiltonian including screened exchange is constructed and diagonalized after projection onto the valence and the conduction subspaces separately. This leads to self-consistent dispersion curves that compare favorably with experimental data.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320707
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    Electron ejection cross sections in electron and ion impact ionization: Ab initio and semiempirical calculations (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 297-306 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio calculations of single and double differential cross sections for ionization by fast, charged particles within the framework of Born approximation are presented. In addition, a semiempirical method based on the asymptotic Bethe-Born expansion is also discussed. Both are applied to ionization of helium by electrons and protons in an effort to assess their accuracy and validity. Agreement with experiment is quite good. The implications for other targets is discussed.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320731
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    Long-range interactions between probes, particles, and surfaces (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 363-375 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A brief review is given of some applications of a novel form of self-energy theory. These include the image force experienced by an electron near a metal, the van der Waals interaction between two molecules, and the polarization potential of atomic scattering theory.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320737
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    Centrifugal distortions in molecules: An ab initio approach with application to water (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 407-415 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Our procedure for employing analytical gradients of ab initio potential energy hypersurfaces in the description of centrifugally distorted molecules is applied to an asymmetric top, namely water. Both single determinantal (HF/6-31G**) and configuration-interaction (CISD/6-31G**) surfaces were utilized. Quartic centrifugal spectroscopic coefficients are obtained in both cases and are in reasonable agreement with experiment. It is shown that the calculated dependence of the energy upon the rotational angular momentum is better represented by a Padé approximant than by the conventional power series.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320740
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    Electron affinities of states of Sc and Cu (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 457-468 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: With this work, we begin our treatment of the transition metal electron affinities. A procedure, REDUCE, for reducing the number of parental couplings per configuration present in the first order wave function from as many as 100 to only a few is introduced. Progress toward a comprehensive relativistic-correlation theory is discussed. Several states in Sc- were examined but none were found to be bound. Two new bound states were obtained for Cu-: 3d9 4s 4p2 5D and 3d8 4s 4P3 7F0, with electron affinities 0.109 and 1.052 eV, respectively.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320744
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    Some comments on the alteration of the Coulomb bound states by a barrier perturbation (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 555-562 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320755
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    On the hybridization in some archimedean carbon clusters (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 589-593 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Hybridization, bond, and deviation angles as well as strain energies in Archimedean carbon clusters C24, C48, C60, and C120 are calculated within the iterated maximum overlap approximation.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320759
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    Ab initio MRD-CI calculations for the propagation step of cationic polymerization of oxetanes based on localized orbitals (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 623-643 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In the propagation step of the cationic polymerization, oxetane reacts with the protonated oxetane formed in the initiation step, with concomitant ring opening of the protonated oxetane. To describe properly bond making or bond breaking, it is necessary to use MC-SCF or CI calculations. We have carried out ab initio MODPOT/VRDDO MRD-CI calculations (by the multireference double excitation-configuration interaction technique of Buenker and Peyerimhoff into which we have also meshed a number of desirable computational options for ab initio calculations on large molecules). The CI calculations were carried out on strictly orthogonalized localized occupied and virtual orbitals in the reaction region, with the remainder of the occupied molecular orbitals being folded into an effective CI Hamiltonian. The calculated potential energy surfaces indicate that a preferred pathway for this reaction resembles an SN2 reaction with the oxygen of the oxetane attacking linearly along the C4—O direction of the protonated oxetane and inversion of the hydrogens around the C4 atom.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320763
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  • 95
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    The Hylleraas-CI integrals in molecular, calculations. II. Three-and four-electron integrals and tests for two-electron many-center integrals (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 677-692 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In a previous paper, formulas for two-electron integrals over Cartesian Gaussian functions occurring in the Hylleraas-CI method have been given. This paper reports on the extension of those formula to three- and four-electron integrals and presents test results obtained by using the two-electron integrals for H2 With only 2 p-type polarization functions on each atom, the ground state energy calculated for H2 is only about 20 cm-1 higher than the exact value.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320767
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    Electronic Resource
    The freeon unitary group procedure and the structure of matter (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 713-728 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: There is presented a novel, coherent procedure, based on the unitary group, for the computation of the spectra of atoms, molecules, solids, nuclei, and elementary particles. These spectra cover a truly remarkable energy range from a fraction to billions of electron volts. The procedure employs freeon orbitals that are free of energetically inert orbitals; e.g., ordinary spin orbitals for electrons, isospin orbitals for nuclei, and the product of ordinary spin orbitals and color orbitals for baryons. The Pauli principle requires the freeon spaces to be conjugate to the inert spaces. The spaces are spanned by Gel'fand states that have a simple, compact, pictorial representation in the form of Gel'fand structures (tableaux). The Hamiltonian for all systems is a second degree polynomial in the generators of the unitary group with parameters that determine the spectral scale and distribution and whose matrix elements are computed Lie algebraically. The unitary group supplies the unitary group quantum number and is the head group of chains of groups that supply additional quantum numbers.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320770
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  • 97
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    Electronic Resource
    Discrete spatial symmetries in energy derivatives (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 3-16 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Based upon the invariance of N-particle systems under discrete operations of reflection, inversion, and rotation by 2π/n, a method for obtaining complete sets of relations among energy derivatives of all orders has been presented. The method is based on the criterion that, for a discrete symmetry operation such as reflection across a plane; the change in energy due to simultaneous arbitrary displacements of each particle is equal to another set of “conjugate” displacements of all particles. Applications of the above relations for particular molecular systems possessing a combination of symmetry operations is also presented. Here, via the row echelon analysis, the number of independent derivatives are found, and simple symmetry relations that allow determination of the remaining derivatives are presented. For example, for a homonuclear diatomic molecule with D2h symmetry only 1 of the 6 first derivatives and 1 of the 21 second derivatives need to be independently calculated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310103
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  • 98
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    Electronic Resource
    The formation of highly excited H3+ in the reaction H2+(v) + H2 → H3+ + H (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 57-63 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A quasiclassical trajectory surface hopping method has been used to study H2+(v) + H2 → H3+ + H for v = 0, 3, 7, 10, 13, and 17 with an emphasis on determining the H3+ internal energy and angular momentum distributions for high v. For v = 13 and 17, significant cross sections are found for producing H3+ at energies above its dissociation energy. An average metastable H3+ lifetime of 11.5 ps for v = 13 and 4.7 ps for v = 17 is found, but there is also a much longer lived component to the lifetime distributions that is more important for v = 13 than for v = 17. Some of the longer lived metastables correspond to high angular momentum orbiting states of H3+, but other sources of metastability are also present.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310107
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  • 99
    Electronic Resource
    Electronic Resource
    On the quenching of Li(2p) by HCl: Nonadiabatic effects (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 91-97 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electronic structure aspects of the quenching reaction Li(2P) + HCl → LiCl + H were studied using ab initio state averaged multiconfiguration self consistent field/configuration interaction methods. This reaction proceeds through an avoided crossing of the 1, 2 2A' potential energy surfaces. A region of strong electronic nonadiabaticity was located and (first derivative) nonadiabatic coupling strengths computed. This region of strong electronic nonadiabaticity occurs near a (local) minimum on the 2 2A' potential energy surface which is exoergic relative to its reactant asymptote, Li(2P) + HCl.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310111
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  • 100
    Electronic Resource
    Electronic Resource
    Crossed-Molecular beam studies of the state-to-state reaction dynamics of charge transfer at low and intermediate energy (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 133-159 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The microscopic, state-to-state reaction dynamics of charge transfer reactions are reviewed for the two system N2+(N2, N2)N2+ and Ar+(N2, Ar)N2+. The crossed molecular beam method demonstrates that the symmetric, molecular case proceeds by two mechanisms at low collision energy (〈 0.7 eV). One of these involves an orbiting complex in which the total available energy is redistributed, essentially statistically. The second mechanism is a direct mechanism which involves nearly rectilinear trajectories and corresponds to exactly resonant charge transfer at low energy (0.7 eV) and charge transfer accompanied by vibrational excitation at higher energy (〉 10 eV). The orbiting mechanism is dominant at low energies and disappears entirely with increasing collision energy. The unsymmetric, nearly resonant charge transfer reaction is direct at all energies. At very low collision energy (0.6 eV) and moderate collision energy (〉 1.5 eV) the dominant reaction channel is the generation of N2+(X2 g, v = 1) with little rotational excitation. At 0.6 eV substantial angular scattering (including back-scattering) is observed; above 1.5 eV the trajectories are essentially rectilinear. At intermediate energies (0.8 〈 E 〈 1.3 eV) a very different mechanism is observed. All the energetically accessible vibrational states of N2+ are formed, each with a preferred scattering angle at a given energy. Related experiments and theoretical models which rationalize some, but not all, of these results are described. The most intriguing puzzle is the “energy window” in which quantum-state specific, angular-specific reactive scattering is observed.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310115
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