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  • 1985-1989  (138)
  • 1980-1984  (291)
  • 1975-1979
  • 1900-1904
  • 1985  (138)
  • 1981  (291)
  • 1902
  • Atomic, Molecular and Optical Physics  (429)
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  • 1985-1989  (138)
  • 1980-1984  (291)
  • 1975-1979
  • 1900-1904
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Keywords
  • 101
    Electronic Resource
    Electronic Resource
    Announcement (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 663-663 
    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.560280513
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  • 102
    Electronic Resource
    Electronic Resource
    Inner projection with and without perturbation theory: The anharmonic oscillator revisited and the quadratic Zeeman effect in ground-state hydrogen (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 665-686 
    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: This paper serves a twofold purpose. First, Löwdin's inner projection in both nonperturbative and perturbative forms is applied to the quartic anharmonic oscillator. Inner projection with perturbation theory yields rational approximations to Brillouin-Wigner-type perturbation expansions. These lower bounds are compared with [N - 1, N] Padé approximants to the Rayleigh-Schrödinger perturbation series for this problem. These Padés are also expressible as the even convergents, w2N, of a Stieltjes-type continued fraction. The latter representation has certain advantages with respect to its Padé counterpart. Inner projection without perturbation theory provides significantly better results than the perturbative version. The application of inner projection techniques to a perturbed hydrogen atom is not straightforward. The usual problems associated with the continuum spectrum of hydrogen are present. By means of a nonunitary “tilting” transformation associated with the Lie group SO(4, 2), these problems may be bypassed. In the SO(4, 2)-reformulated eigenvalue problem, a reinterpretation of the basic variables, as developed by Silverstone and Moats, yields a new Hamiltonian that permits direct use of the inner projection method. This method has been applied to the ground state of the hydrogen atom in a magnetic field, using both four- and eight-dimensional basis manifolds. This represents the first application of inner projection to this problem.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280602
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  • 103
    Electronic Resource
    Electronic Resource
    Quasirelativistic methodsSponosored by the Polish Academy of Sciences, project No. MR.I.5 (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 741-756 
    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 comparative study of quasirelativistic equations used in atomic structure calculations has been performed. A uniform derivation of all the equations is presented, and some of their specific features are discussed in detail. Electron density distributions, orbital energies, and expectation values of rn obtained with different methods are compared with the ones resulting from the Schrödinger and Dirac equations. The most accurate are found to be the equations of Wood and Boring and of Barthelat, Pelissier, and Durand. (They reproduce almost exactly the Dirac electron densities and expectation values.) The simplest, though least accurate, equation is proposed by us. It gives the relativistic energy corrections with about 6% accuracy and retains exactly the form of the nonrelativistic Schródinger equation. Consequently, its application in analytical SCF-CI calculations does not require any additional integral calculation.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280609
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  • 104
    Electronic Resource
    Electronic Resource
    Efficient method for computation of representation matrices of the unitary group generators (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 59-70 
    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 representation matrices of the unitary group generators Ek1 are equivalent to the representation matrices of cyclic permutations (k, k ± l, …, l ∓ 1, l). A method is presented for simultaneous computation of matrices corresponding to all different generators at a cost of less than one multiplication per nonzero element. The number of operations necessary for calculation of individual matrices for single generators or for products of two generators is at most proportional to the number of matrix elements of the final matrix. This approach eliminates the need to store the representation matrices in CI calculations.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270105
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  • 105
    Electronic Resource
    Electronic Resource
    A theoretical study of C4H5N isomers: Comparison of cyano and isocyano as substituents (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 1-10 
    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: Ab initio molecular orbital calculations using a 3-21G basis set have been used to optimize geometries for pyrrole, CH3(X)CCH2, CH3(H)CCHX (both cis and trans), c-C3H5X, and CH2CHCH2X, where X is CN and NC. In all the alkenyl derivatives methyl groups are found to adopt the conformation in which the methyl hydrogen eclipses the double bond. 6-31G*∥3-21G level calculations show the alkenyl cyanides to be of similar energy to pyrrole, but the isocyanides are ∼20 kcal mol-1 higher in energy. For both substituents the cyclopropyl derivatives are higher in energy by ∼10 kcal mol-1. At the 6-31G* level ring strain is 27.7 kcal mol-1 for the cyanide and 30.6 kcal mol-1 for the isocyanide. Data on the relative energies of RCN and RNC are compared when R is (i) a saturated hydrocarbon, (ii) an unsaturated hydrocarbon, (iii) an α-carbenium ion, (iv) an allyl cation, and (v) an α-carbanion.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270102
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  • 106
    Electronic Resource
    Electronic Resource
    Information theoretic indices for characterization of chemical structures. By Danail Bonchev Wiley, New York, 1983 (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 103-103 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270109
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  • 107
    Electronic Resource
    Electronic Resource
    Electronic structure of the peptide linkage. II. A molecular orbital treatment of the electronic spectra of benzohydroxamic acids (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 115-133 
    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 absorption spectra of some benzohydroxamic acids have been analyzed and interpreted using the results of molecular-orbital calculations. Charge density distributions, dipole moments, and the extent of delocalization of the MOS were used to interpret the observed solvent effects. Comparison between the spectra of benzohydroxamic acids and that of simple amides led to conclusions regarding the structural differences between the two classes of compounds.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270203
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  • 108
    Electronic Resource
    Electronic Resource
    Brillouin zone double integrals (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 109-113 
    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: A semianalytic scheme is proposed for the evaluation of Brillouin zone (BZ) double integrals such as are met in the evaluation of Compton profiles (CPS) and the angular distribution of annihilation photons (ADAPS) obtained in single-slit positron annihilation experiments. The difficulty that arises due to the jump discontinuities in the momentum density at the generalized Fermi surfaces (FS +HMC), pF = kF + g, where kF is the electron Fermi momentum vector and g is a reciprocal lattice vector, is addressed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270202
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  • 109
    Electronic Resource
    Electronic Resource
    Sur la theorie quantique des equations de hartree-fock dependant du temps. IV. Expression matricielle du tenseur d'hyperpolarisabilité (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 167-171 
    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: Following a paper drawing up a matrix form of the time-dependent Hartree-Fock equations which allow the calculation of the nth harmonic generation, we establish the matrix form of the hyperpolarizability tensor. In case of linear polarization, we show that, if the ground-state orbitals are real, so are the perturbed ones. This involves an easy expression of the hyperpolarizability tensor.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270207
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  • 110
    Electronic Resource
    Electronic Resource
    On a unified treatment of kinetics and diffusion, and a connection to a nonlocal boltzmann equation (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 203-218 
    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: Fick's law of diffusion has been generalized to include kinetic processes, the transport term of the Boltzmann equation, and nonlocal interaction processes. It is shown that the collision interaction term can be obtained by the introduction of a quantum stochastic potential equation. Some approximations of a nonlocal Boltzmann equation can be solved exactly. The solutions can be applied to problems of molecular pattern in biology.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270211
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  • 111
    Electronic Resource
    Electronic Resource
    Masthead (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985) 
    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.560270301
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  • 112
    Electronic Resource
    Electronic Resource
    Kinetic energy functional in hyperspherical coordinates (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 273-280 
    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: Hyperspherical coordinates and a generator coordinate representation are employed to find a simple form of the kinetic energy for a general three-particle problem. An expression is developed for the determination of adiabatic hyperangular states in a local potential using the finite element method.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270305
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  • 113
    Electronic Resource
    Electronic Resource
    Masthead (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985) 
    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.560270401
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  • 114
    Electronic Resource
    Electronic Resource
    Local behavior of the kinetic energy in density functional theory (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 393-406 
    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 local behavior of several approximate kinetic energy functionals is analyzed, for the case of free atoms and ions, by comparison with the local kinetic energy of Hartree-Fock theory. The atomic electron densities used are, in all cases, Hartree-Fock electron densities. The kinetic energy functional obtained by the gradient expansion method (with a small number of terms) is, locally, not very accurate, but its integrated value is fortuitously accurate, due to a strong cancellation of errors. Functionals which have the Weizsäcker term tw = (Δ ρ)2/8ρ as a key ingredient are more accurate locally. The explicit incorporation of the shell structure and nonlocal density effects into the kinetic energy functional leads to the best results. The motivation for this work is that only a kinetic energy functional with an accurate local behavior will give good electron densities on solution of the Euler equation derived from it.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270404
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  • 115
    Electronic Resource
    Electronic Resource
    Potential-Derived point-charge model study of electrostatic interaction energies in some hydrogen-bonded systems (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 427-437 
    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: Mulliken's atomic charges (MC) and potential derived (PD) point charges obtained from STO-3G wave functions are used to study the electrostatic interaction energies for a series of representative hydrogenbonded complexes. The results of the above-mentioned models are compared with the more accurate results of segmental multipole moment (SMM) expansion, and it is shown that the PD model is superior to the Mc model. The results of PD model are shown to be well correlated with the results of SMM expansion technique. Results of our calculations using 6-31G and 6-31G** PD charges are also reported here. Electrostatic interaction energies obtained using 6-31G** PD charges are compared with the 6-31G** SCF interaction energies available for the nine hydrogen-bonded dimers of ammonia, water, and hydrogen fluoride and a good con-elation between the two is shown. The interrelationship between the results of different basis sets are also examined for the PD point-charge model. The electrostatic interaction energies obtained using STO-3G PD model are shown to be well correlated to the results of 6-31G and 6-31G** PD models.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270407
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  • 116
    Electronic Resource
    Electronic Resource
    Hartree-Fock calculations on quartet s, p, d, and f states of boron iii (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 475-479 
    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: Hartree-Fock energies are reported for about 20 low-lying quartet states of B III. A comparison with experimental transition wavelengths shows that Hartree-Fock energies can be helpful to rule out erroneous assignments but that, in general, their accuracy is insufficient for definite confirmation of proposed assignments.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270412
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  • 117
    Electronic Resource
    Electronic Resource
    Approximate calculation of lifetimes of resonance states in the continuum from real stabilization graphs (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 495-500 
    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: Simons has previously derived a simple formula for the linewidth Γ of a resonance state in the continuum from real stabilization graphs under the assumption that the energy curves vary almost linearly near the points of avoided crossing. This formula is now rederived without this restricting assumption under the condition that Γ is still small.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270414
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  • 118
    Electronic Resource
    Electronic Resource
    One-Parameter double-zeta atomic functions for the hartree-fock energies of helium isoelectronic sequence (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 559-565 
    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 double-zeta atomic functions are characterized by the nuclear charge z of the two-electron atomic system. The Hartree-Fock total energies and the corresponding orbital energies are calculated using various atomic wave functions for the helium isoelectronic sequence. The expectation values rn of various wave functions are also examined. It is found that the accuracy of our one-parameter double-zeta functions corresponds to the accuracy of the usual five-parameter double-zeta functions.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270505
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  • 119
    Electronic Resource
    Electronic Resource
    Numerical method for the open-shell restricted hartree-fock density-matrix direct calculation (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 653-664 
    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 new computation procedure for direct calculation of the density matrix in the LCAO version of the restricted Hartree-Fock-Roothaan open-shell theory is analyzed. It is proved that the procedure is quadratically convergent and stable to the round-off errors independently of the Fock operator spectrum. The dependence of the limit matrix of the initial matrix is examined.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270603
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  • 120
    Electronic Resource
    Electronic Resource
    The antisymmetrized geminal power approximation to the excitation propagator (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 769-780 
    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 consistent propagator approximation, denoted as the excitation propagator, is introduced. This propagator describes excitations between N-particle states and its approximation has properties required of consistent random phase approximation schemes. Several properties of this propagator are explored when based on a generalized antisymmetrized geminal power wavefunction. How singularities in the metric occur and how to remove them is discussed in detail. The excitation propagator is also contrasted with the principal (polarization) propagator.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270611
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  • 121
    Electronic Resource
    Electronic Resource
    Molecular properties from perturbation theory: A Unified treatment of energy derivatives (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 743-768 
    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 definition of a molecular property as a derivative of the electronic energy with respect to one or more applied perturbations is reviewed. The explicit enumeration of terms entering the derivative formulas is performed by considering in turn the various parameter spaces on which the energy and wave function depend. After deriving general expressions for first, second, and third derivatives for different types of perturbation, the parameter spaces involved in MCSCF and CI cases are identified and used to obtain expressions for the first and second derivatives. An example of an MCSCF third derivative is also given. In addition, the various equation systems defining the perturbed wave functions in each order are derived. Some attention is given to the efficient computer implementation of derivative calculations, and the present work is compared with that of other authors.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270610
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  • 122
    Electronic Resource
    Electronic Resource
    Masthead (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985) 
    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.560280101
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  • 123
    Electronic Resource
    Electronic Resource
    Ab initioMODPOT/VRDDO/MERGE calculations on energetic compounds. IV. Nitrocubanes: Mononitro to octanitro quantum chemical calculations and electrostatic molecular potential contour maps (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 39-59 
    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: Ab initio MODPOT/VRDDO/MERGE calculations have been carried out for all the different position isomers of nitrocubane from mononitrocubane through octanitrocubane for a perfect symmetrical cubic cubane skeleton and for mononitrocubane through septanitrocubane for the almost cubic experimentally determined cubane skeleton. These calculations were carried out with our own rapid efficient ab initio programs which also incorporate a number of desirable computational strategies for calculations on large molecules. The skeletal total overlap population of the cubane skeleton (a theoretical index we showed years ago to be sensitive and predictive of stability of energetic molecular frameworks) indicates that successive nitration seems to increase the stability of the cubane skeleton. Successive nitration also seems to increase the total overlap population of the C—NO2 bond. There are subtle differences depending on the exact positional isomer for a constant number of nitro groups - but the overall trend is definite. We have also generated electrostatic molecular potential contour (EMPC) maps around these nitrocubanes. These maps are indicative of preferred positions of electrophilic and nucleophilic attack as a function of the number of nitro groups or their positions. These EMPC maps can also indicate, to a first approximation, a limit on how close these molecules may be able to approach each other in a crystal.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280105
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  • 124
    Electronic Resource
    Electronic Resource
    Masthead (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985) 
    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.560280201
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  • 125
    Electronic Resource
    Electronic Resource
    Generalized Dirac identities and explicit relations between the permutational symmetry and the spin operators for systems of identical particles (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 181-202 
    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 well known one-to-one correspondence between the eigenstates of the total spin for a system of spin-½ particles and irreducible representations of the symmetric group with up to two rows in the Young shape is the basis of interesting formal developments in quantum chemistry and in the theory of magnetism. As an explicit manifestation of this correspondence the class operators of the symmetric group are demonstrated to be expressible in terms of the total spin operator. This correspondence does not hold for higher elementary spins. The extension to arbitrary spin is investigated using Schrödinger's generalization of the Dirac identity, which expresses the transpositions in terms of two-particle spin operators. It is shown that additional operators, which for σ = ½ reduce to the total spin operator, are needed for a complete classification. Some aspects of the formalism are developed in detail for σ = 1. In this case a classification identical with that provided by the irreducible representations of the symmetric group is obtained in terms of the eigenstates of two commuting operators, one of which is the total spin operator.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280203
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  • 126
    Electronic Resource
    Electronic Resource
    The relationship between electron densities and the pKa values in a series of methylpyrazines (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), 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: Based on the literature values, the pK1 and pK2 for pyrazine and its six methyl derivatives, the correlation with electron density on the nitrogen atoms N1 and N4 was found. The effect of methyl group was proved to be additive. The total electron density, π-electron density, and dipole moments for compounds under study were determined by the CNDO/2-MO method.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280207
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  • 127
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    Effect of hubbard interaction on solitonic excitations in polyacetylene (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 451-457 
    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 have studied the effect of Hubbard interaction on solitonic excitations in the polymer trans-polyacetylene. These excitations are modeled using the Su, Schrieffer, and Heeger (SSH) Hamiltonian. Within this framework, we have calculated the full configuration interaction and restricted Hartree-Fock energies of solitonic excitations in trans-polyacetylene chains with 4-10 carbon atoms. These results are extrapolated to longer chains, and it is shown that the correlation energy for these chains approaches 3%. Thus, our calculations provide a justification, hitherto absent, of the accuracy of the Hartree-Fock calculations reported in the literature.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280404
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  • 128
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    Collisional transfer of rovibrational energy from quantum calculations. II. The case of LiH with He (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 499-516 
    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 collisional exchange of energy between He atoms and a strongly polar diatomic, the LiH target, has been studied theoretically over a range of relative energies that had been previously sampled by experiments with molecular beams. The relative importance of the rotational and/or vibrational channels is examined by studying in detail the effect of the interaction via a model potential coupling parameter. The different behavior exhibited by differential cross sections (total and partial inelastic) is also analyzed in terms of the strength and shape of the interaction anisotropy.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280407
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  • 129
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    Ab initio calculations on the barrier to pseudorotation of model 2′-deoxyfuranose and 2′-deoxy-2′-fluorofuranose rings (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 517-523 
    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: Model ring systems 2′-deoxy-2′-fluororibofuranose and deoxyribofuranose have been investigated using ab initio calculations with the 3-21G basis set. The energy barrier to pseudorotation between the N and S states has been evaluated for the three preferred orientations of the (3′)-OH group. Positions of the energy minima and the transition state have been optimized with respect to the (3′)-OH orientation. The barrier to pseudorotation of 2′-deoxy-2′-fluorofuranose is high and asymmetrical (ΔEN→S ≈ 20, ΔEN←S ≈ 8 kJ/mol), whereas the barrier of 2′-deoxyfuranose is lower and almost symmetrical (ΔE ≈ 11-12 kJ/mol). The results obtained show that the preferred configuration of the 2′-deoxy-2′-fluororibo-furanose (N state) is stabilized by an internal O(3′)-H…F interaction in accord with the crystallo-graphic data.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280408
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  • 130
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    Adiabatic SCF potential energy curves relevant to proton-oxygen molecular collisions (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 553-564 
    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 large vibrational inelasticity observed in proton-O2 scattering at collision energies of ∼10.0 eV and for various angular distributions below the rainbow region is examined in terms of SCF adiabatic potential energy surfaces which exhibit strong O2+ “character” within a specific range of relative distances between colliding partners. The possibility for this O2 distortion during encounters with protons to be responsible for the unusually large inelasticity is discussed and the time factors that are likely to play an important role during the dynamics are also considered and analyzed.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280502
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  • 131
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    Overlap integrals for atom-metal surface interactions (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 631-639 
    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: Atom-metal surface overlap integrals are of utmost importance in surface energy calculations. Direct numerical evaluation of these triple integrals can be very time-consuming. However, we have developed an exact algebraic expression, where formulas for the coefficients are given for both the general case and the special case where the parallel wave vector is zero. Some numerical examples of the overlap for H on Al are given.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280509
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  • 132
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    The hydrogen molecule for a two-dimensional system (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 661-661 
    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.560280512
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  • 133
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    Orbital correlation diagrams based on multiconfigurational variation of moments I. Theory (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 691-701 
    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 multiconfigurational variation of moments (MCM) is presented to determine correlated orbital energies. Appropriate multiconfigurational one-particle operators are introduced starting for closed-shell systems from the restricted Hartree-Fock (RHF) scheme and for open-shell system from the unrestricted Hartree-Fock (UHF) scheme. The advantage of these operators is the linear form of the correlation energy in the configuration interaction (CI) coefficients. They obey HF analogous pseudoeigenvalue equations and are therefore a generalization of the HF operator. In principle, the scheme can be extended to a multiconfiguration self-consistent field (MCSCF) procedure for moments. In contrast to the SCF formalism they allow an orbital description of degeneracy and quasidegeneracy of the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbital. With these operators, funnels of thermally forbidden Woodward-Hoffman reactions, as well as dissociations, can be described in a physically meaningful fashion by orbitalcorrelation diagrams.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280604
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  • 134
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    Molecular-orbital treatment of some heterocycles with three hetero-atoms and their benzo-derivatives (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 731-740 
    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: Molecular-orbital calculations, using the INDO procedures, were carried out on the tautomers of 1, 2, 4-triazole and its benzo-derivative as well as on 1, 2, 5-oxadiazole and its benzo-derivative. Calculations of the transition energy as well as the dipole moment helped to predict the predominant tautomer in an equilibrium mixture. The correspondence between the calculated and observed data is satisfactory. The results of calculations indicated some differences in the electronic structures of the tautomers of a compound.
    Additional Material: 9 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280608
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  • 135
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    Theoretical investigations of the electronic states of porphyrins. III. Low-lying electronic states of porphinatoiron(II) (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 773-796 
    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: Ab initio configuration interaction calculations are reported on the lowest quintet, triplet, and singlet states of FeII(P). Due to the large number of states found, a catalog of the low-lying states is presented. Novel triplet and quintet charge-transfer states are reported as low as 1.3 eV. These states are d5 (S = 5/2) on the iron low-spin-coupled to the radical anion excited porphyrin ring (S = 1/2 or 3/2). Oscillator strengths originating from each of three low-energy triplet states are reported.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280611
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  • 136
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    Length dependence of the optical transition energies of the exactly solvable Hubbard model for linear polyenes (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 581-591 
    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 accurate results on the length dependence of the excitation energies from the ground state to ionic excited states in the Hubbard model of linear polyenes are obtained based on the method of Lieb and Wu. To this end, it is first shown that singly ionic excited states with “plus” alternancy symmetry in the Hubbard model are described by the wave functions in which the two electron operator [∑n=1N(-)nCnα+Cnβ+] is acted on (N - 2)-electron covalent eigenstates. Then by solving the Lieb-Wu equations the exact excitation energies of the lowest ionic state, which corresponds to the E1+ state in this model, are calculated for systems with up to 50 electrons. The result, together with a correction for the end effect, indicates that the excitation energies do not decrease as 1/N but converge to the limiting value more rapidly when the number of electrons N becomes large.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280505
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  • 137
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    Symmetry aspects of diatomics-in-molecules (DIM) calculations: Construction of spin-adapted bases (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 593-601 
    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 new procedure for construction of spin-adapted DIM bases is described. The procedure is based on the direct diagonalization approach, is quite general, and seems to be especially suited for computer implementation. The structure of the bases obtained by the procedure appears to be favorable for performing symmetry operations necessary in setting up the Hamiltonian matrices in semiempirical applications of the DIM method.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280506
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  • 138
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    The role of d orbitals in tetrahedral hybrid orbitals of oxy-ions (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 641-648 
    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 hybrid orbitals of tetrahedral oxy-ions containing some d character have been calculated by maximum overlap method. The d characters of hybrid orbitals increase in the order of SiO44-, PO43-, SO42-, ClO4-, and decrease in order of GeO44-, AsO43-, SeO42-, BrO4-. The bond strengths are also obtained for these ions. The hybrid Orbital of VO43-, CrO42-, and MnO4- are of the type d3s as the result of calculation.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280510
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  • 139
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    Simple relationship between total molecular correlation energies and LMO sizes (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 25-31 
    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: As an alternative to the density functional approach to estimating total molecular correlation energies, the equation Ecorr=-0.06593 ∑i=1M Ri-0.3916, where Ri=〈r2〉i½ and i runs over the localized molecular orbitals was fitted to 25 STO-3G data points with a root-mean-square error of 0.025 hartree. Other more general equations were tried but no significant improvement was observed in the fit.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190104
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  • 140
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    Quantum mechanical calculations of vibrational transition probabilities in collinear atom-triatom collisions (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 105-112 
    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: Quantum mechanical calculations have been made of vibrational transition probabilities in the collinear collision of an inert gas atom with either CO2 or OCS. The dependence of the transition probability on the relative translational energy and the reduced mass is similar to that found for atom-diatom collisions. The transition P00 → 10 (excitation of the first stretching mode) is much greater than P00 → 01 (the second stretching mode). This is largely due to the difference in frequencies but it has been shown that there is an independent mass factor responsible for this difference.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190110
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  • 141
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    The graph center concept for polycyclic graphsDedicated of Professor Oscar E. Polansky for his enthusiastic support, participation, and promotion of chemical graph theory at the times when such an understanding is decisive. (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 61-82 
    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: While the concept of the graph center is unambiguous (and quite old) in the case of acyclic graphs, an attempt has been made recently to extend the concept to polycyclic structures using the distance matrix of a graph as the basis. In this work we continue exploring such generalizations considering in addition to the distance matrix, self-avoiding walks or paths as graph invariants of potential interest for discriminating distinctive vertex environments in a graph of polycyclic structures. A hierachy of criteria is suggested that offers a systematic approach to the vertex discrimination and eventually establishes in most cases the graph center as a single vertex, a single bond (edge), or a single group of equivalent vertices. Some applications and the significance of the concept of the graph center are presented.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190107
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  • 142
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    Algebraic structure of fermion density matrices. I (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 251-257 
    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 this paper we define the algebraic structure of a reduced fermion density matrix. We relate the algebraic structure to certain symmetry properties of the reduced density matrix.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190206
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  • 143
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    Analysis of molecular orbital wave functions in terms of valence bond functions for molecular fragments. I. Theory (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 259-269 
    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 method of expansion of molecular orbital wave functions into valence bond (VB) functions is extended to molecular fragments. The wave function is projected onto a basis of mixed determinants, involving molecular orbitals as well as fragment atomic orbitals, and is further expressed as a linear combination of VB functions, characteristic of structural formulas of the fragment but whose remaining bonds are frozen. Structural weights for the fragment are deduced from this expression. Delocalized molecular orbitals are used as a startpoint, as they are after an ordinary SCF calculation. Wave functions of medium-sized molecules may be analyzed with reasonable storage requirements in a computer.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190207
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  • 144
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    Generation of generalized branching diagram spin functions by Schmidt orthogonalization of spin-paired functions (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 413-426 
    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 generalized branching diagram (GBD) spin representation is defined as the method of sequentially coupling together a number of subsystem spin eigenfunctions using the general rules of angular momentum coupling. It is shown that any GBD representation may also be obtained by Schmidt orthogonalizing a set of cannonical spin-paired (SP) functions, provided the SP basis is suitably ordered. The ordering procedure used is well suited to computer implementation. This is a generalization of results known in the literature for the Yamanouchi-Kotani and for the Serber spin representations.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190305
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  • 145
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    Molecular orbital treatment of phenylfurans and bifurans (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 383-399 
    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 molecule-in-molecule method of computation has been applied in a SCF study of the electronic absorption spectra of 2- and 3-phenylfurans and 2,2′- and 3,3′-bifurans. The computed values for the transition energies and band intensities differ for the different isomers and help one to assign the preferred conformer of the studied molecules. Computations were performed on planar as well as nonplanar conformers. The calculated parameters as well as the interaction energy suggest all-planar configuration for the studied molecules. A model potential for the sigma framework for the ortho-hydrogens is considered. The calculated steric repulsion energy is negligible compared to the π delocalization. The height of the rotational barrier was larger for 2-phenylfuran than for 3-phenylfuran, and larger for 2,2′-bifuran than for 3,3′-bifuran. This result is in accord with predictions based on the extent of “π” conjugation in these molecules.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190303
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  • 146
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    Theoretical study of excitation energies of some CoF6n- complexes (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 451-461 
    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: Ab initio LCAO SCF MO calculations are carried out on the ground state and d-d transition states of CoF64-, CoF63-, and CoF62- complexes with a basis set of more than double-zeta quality. To obtain a better description for the excitation energy of d-d transition states, a ligand field configuration interaction calculation is performed. The calculation is improved further by taking into account the correlation energy in the central metal atom and it gives good results for the observed excitation energies. Especially, the excitation energies for the states which have the same configuration as the ground state agree with observed ones within about 1 kK. The excitation energies of several charge transfer states in the CoF62- complex are also computed at the level of SCF MO calculation and the assignments are made for the four strong bands observed in the energy region higher than the weak d-d bands.
    Additional Material: 10 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190308
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  • 147
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    Variational treatment of the ground state of the hydrogenic atom using the trial function φ = A exp(-αrν) (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 483-484 
    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: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190311
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  • 148
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    Algebraic structure of fermion density matrices. II (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 505-514 
    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 properties of the algebraic structure of fermion density matrices are studied. The algebraic structure of a density matrix leads to a more varied and detailed classification scheme than that offered by the usual shell structure approach. Investigation of the algebraic structure of fermion density matrices by the methods of algebraic topology leads to a classification scheme based on Betti numbers.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190404
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  • 149
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    Masthead (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981) 
    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.560200101
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  • 150
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    Complex formation between tryptophan-containing peptides and nucleic acids: Fluorescence decay studies using synchrotron radiation (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 41-48 
    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: Synchrotron radiation has been used to determine the fluorescence decay parameters of a tryptophan-containing oligopeptide, Lys-Trp-Lys, bound to nucleic acids. All fluorescence decay curves can be fitted by a sum of two exponentials. The two lifetimes very likely correspond to two conformational states of the oligopeptide. The mean fluorescence lifetime of the peptide is not markedly affected upon binding to nucleic acids even though the fluorescence quantum yield is strongly reduced. A model is presented that accounts for the existing fluorescence data: two consecutive complexes are formed both involving electrostatic interactions. In one of the complexes the tryptophyl ring is stacked with the nucleic acid bases and its fluorescence is completely quenched. The other complex emits a fluorescence having characteristics which are similar to those of the free peptide.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200105
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  • 151
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    Matrix isolated clusters and microcrystals (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 1099-1103 
    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: After emphasizing the importance of absorption spectra of metal clusters, with special reference to alkali halide IR absorption, the equilibrium configurations and the binding energies of alkali halide clusters are discussed in terms of a very simple two-body interaction.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190618
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  • 152
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    Molecular aspects of the hydration process in a globular protein (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 1133-1135 
    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.560190622
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  • 153
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    Specificity and molecular mechanism of abortificient action of prostaglandins (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 167-178 
    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 paper reports comparison of electrostatic charge and energy distribution on the basis of the CNDO/2 method for six forms of prostaglandins-PGF2α, PGF1β, PGE1, PGE2, PGB1, and PGA1-having diverse physiological action. The isopotential mapping done in three dimension showed that the lower value of electrostatic potential and proximity of the two low energy regions around O9 and O11 in PGE2 and PGF2α is probably responsible for their higher abortificient activity. We also compare here the variation of the long- and short-range interaction between ring-chain and chain-chain portion of different forms and compared them with the variation in their action.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560200116
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    Magnesium and calcium cation-ligand interactions within the pseudopotential approach. II. Cation-GABA interactionsSupported in part by the Polish Academy of Sciences within Project PAN-09.7.1 and Conacyt PNCB-1615, México. Presented in part at the Sanibel Quantum Biology Symposium (1979) held in honor of A. Pullman and B. Pullman. (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 463-475 
    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 performed ab initio pseudopotential and CNDO calculations on γ-aminobutyric acid (GABA) and its Ca2+ and Mg2+ clathrates. We were particularly interested in the rotational barrier existing between two extreme conformers of GABA and its modification upon metal complexing. We found that the pseudopotential method predicts a coordination of the ions to GABA and that this coordination inverts the rotational barrier observed for the isolated molecule. We also looked into the adequacy of CNDO for the study of this type of coordination and found several shortcomings in its predictions. The biological implications of these findings are discussed and a hypothesis on the role of a GABA-Ca2+ complex is presented.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560190309
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    Masthead (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981) 
    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.560190401
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  • 156
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    Direct energy minimization of self-consistent electron pair by an orthogonal transformation of the basis (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 493-500 
    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 frame of direct minimization of MC-SCF energy by an orthogonal transformation of the basis, a new procedure for iteratively solving the orbital equations is presented, in which the orthogonal matrix is calculated by the singular value and vector decomposition of a nonsymmetric matrix. The procedure is applied to the self-consistent electron pair theory and tested on LiH molecule. Convergence rate and numerical stability are found to be satisfactory.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190402
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    Basis set generation for the SCF calculationThis work was supported in part by the Institute of Low Temperatures and Structure Research, Polish Academy of Sciences under Contract No. MR-I.9.4.3/1. (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 545-551 
    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 method for basis set generation for SCF calculations is proposed. Using SCF orbitals and orbital energies obtained in the extended basis set the Fock operator can be expressed as its spectral resolution. The sum of differences between occupied orbital energies and corresponding eigenvalues obtained by the diagonalization of this operator in the new smaller basis set is a criterion of the quality of this new set. The present method consists of the minimization of this sum by changing the parameters that determine the new basis functions. An example of the optimization of the different Gaussian basis sets for the LiH molecule is described.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190408
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  • 158
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    Three-body potential energy terms for methane trimers (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 637-648 
    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 SCF LCAO MO calculation on the methane-methane-methane system is presented, in order to analyze the deviation from pairwise additivity of the interaction energy. Three-body terms are shown to be remarkably similar to those of noble gas trimers both in magnitude and in their dependence on the geometrical arrangements of the three molecules.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560190415
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  • 159
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    Information theory interpretation of the Pauli principle and Hund rule (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 673-679 
    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: Making use of different information measures, the Pauli exclusion principle and the first Hund rule were found to be related to a trend toward acquiring a maximum information content of the atoms and molecules, and more generally, for any fermion system. The bosons conversely always have a minimum (zero) information content with respect to the permutation symmetry of their wave functions. Some new interpretations of the Pauli principle are presented.
    Additional Material: 1 Tab.
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    URL: http://dx.doi.org/10.1002/qua.560190418
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  • 160
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    Self-Consistent APW-k · p method. I. Theory (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 681-691 
    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 first principles method based on an APW-k · p band structure calculation is derived in order to obtain the self-consistent eigenenergies, crystal potential, and electronic density. The simplicity and extensions of the method are discussed, including comparison with the results obtained by the use of the Chadi and Cohen special points technique.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190419
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    Erratum (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 719-720 
    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: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190422
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  • 162
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    Optical oscillator strengths for isoelectronic ions of nitrogen (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 729-734 
    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 analytic atomic active electron model potential adjusted to experimental single-particle energy levels is used to generate wave functions for the valence and excited states of O1+, F2+, Ne3+, Na4+, and Mg5+. Using these wave functions in conjunction with the Born approximation and the LS-coupling scheme, we calculate optical oscillator strengths for excitations from the 1s22s22p3(4S3/2) ground state. The results are compared to experimental data and other calculations. Systematic trends along the isoelectronic sequence are discussed.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190503
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  • 163
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    Coupled perturbation theory within the antisymmetrized product of separated geminals (APSG) framework (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 763-769 
    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 coupled perturbation theory for the antisymmetrized product of separated geminals (APSG) approximation is derived. The variational principle for the APSG wave function in an external oscillating field is employed and a set of equations of the form analogous to the normal RPA is obtained. At this level the reduced resolvent in the form of a spectral expansion is written and it is used for the evaluation of the second-order properties.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190507
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  • 164
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    Thermal dissociation of 1,2-dioxethane. I. Charge density distribution along the reaction path and in different HF solutions (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 805-819 
    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 charge density distribution study, based on ab initio SCF-6-31G wave functions, on the optimized geometry of 1,2-dioxethane indicates its high instability which results from (i) the high ring strain, (ii) the large amount of charge contained on the nonbonded sides of the oxygen nuclei, and (iii) the weak binding character of the charge density in the O—O bond region. The redistribution of the charge density when 1,2-dioxethane undergoes change in its nuclear configuration has been discussed. This redistribution of charge along the reaction path (the dissociation of 1,2-dioxethane to formaldehyde products) shows clearly the preceding nature of the electron cloud. The characteristic features of the charge density distribution of the two Hartree-Fock solutions to which the SCF procedure converges have been analyzed and discussed.
    Additional Material: 9 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560190511
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    Dynamic nonlinear Jahn-Teller effect of the type E ⊗ ∊ (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 859-871 
    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: By applying the projection operator method it is shown that the complicated Hamiltonian of a E ⊗ ∊ JT system with nonlinear coupling coefficients can be written in terms of two Hamiltonians which are simple to handle and transform according to irreducible representations E, A1, and A2 of C3v point group. A variational approach is then used to calculate the ground state energy, using the Hamiltonian that transforms according to E, as an explicit function of the linear and nonlinear coupling parameters. The energies calculated in the strong coupling limit are finally compared with the corresponding previously calculated energies.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560190515
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    Multichannel quantization and the static stark effectWork supported in part by Unité d'Enseignement et de Recherche 52, Université Pierre et Marie Curie. (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 901-906 
    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 coupled channel formulation for the static Stark effect on the hydrogen atom is used to obtain directly the complex resonance energies through an iterative matching procedure. The formulation makes use of a complex coordinate. This solves the initialization problem in a very simple way, since the boundary conditions can be those used for bound states. A comparison is made with the results of Reinhardt and collaborators who expand the complex rotated resonance wave function in a basis of integrable functions.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190519
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  • 167
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    Energy calculations on helical polypeptides: Structure of polyglycine II (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 347-356 
    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: Single chain and packing energy calculations have been made on polyglycine (threefold and fourfold helical structures) with interchain NH…O hydrogen bonds. In conformation A of polyglycine, in which the NH groups point away from the helix axis and the CO groups are nearer to the helix axis, the conformational energy is nearly the same for threefold and fourfold structures. However, the minimum energy conformation corresponds to a threefold structure of polyglycine with peptide configurations in conformation B in which the CO groups point away from the helix axis and NH groups are nearer to the helix axis. This structure is consistent with the polyglycine II x-ray diffraction data.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200206
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    Theoretical studies of photo-oxidative cleavage reactions of nitrogen-activated C—C double bonds of enamines, indoles, and tryptamines (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 393-406 
    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 ab initio MO and semiempirical multireference (MR) CI calculations were carried out to elucidate the energy differences between peroxy 1,4-diradical (DR) and 1,4-zwitterionic (ZWI) intermediates, which play crucial roles in photo-oxygenation reactions of nitrogen-activated C—C double bonds of enamines, indoles, and tryptamines. It is found that ZWI is more stable than DR in the case of electron-rich enamines. Protic solvents such as methanol are highly effective for the stabilization of ZWI by hydrogen bondings. From the present theoretical results, it is concluded that tryptophane undergoes the photooxidative cleavage reaction to give formylkynurenine under a specific condition, where polar solvents or catalysts sufficiently stabilize the ZWI state for the species.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200212
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    Ionophores and channels (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 461-478 
    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 present state in the chemistry of peptides and proteins capable of transporting ions across biological and model membranes have been reviewed. The mechanisms of action of peptide ionophores valinomycin and enniatin and also the channel-forming peptide gramicidin-A have been discussed on the basis of spatial structure and dynamic conformational properties of the compounds. Recent progress in the studies of bacteriorhodopsin, cholinergic receptor from postsynaptic membrane, and sodium channel from the excitable nerve membrane, the integral membrane proteins acting as proton or metal ion channel formers is also discussed.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200218
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  • 170
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    Effect of change of water structure on the phase transition of liposomes of dipalmitoyl phosphatidylcholine (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 495-504 
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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 role of water structure around model membrane systems (e.g., liposomes) on phase transition of the lipid dipalmitoyl phosphatidylcholine was investigated. Water structure was altered by changing pH and by addition of solutes which are known breakers and makers of water structure. The structure makers broadened the zone of transition and changed the overall phase transition profile, while the main effect of structure breakers was to cause a shift in the transition temperature. The observed variation of Chapman transition temperature and broadening of zone of transition with varying pH is discussed in terms of altered water structure around the membrane-aqueous interface. Binding studies with the dye 1-anilino-8-napthalene sulfonate showed that structure makers or breakers did not bind to the liposome surface directly. Thus the structure makers and breakers act on the membranes perhaps by altering the water structure differentially. Possible associated mechanisms of action are discussed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200221
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  • 171
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    Interaction of the mutagenic base analogs O6-methylguanine and N4-hydroxycytosine with potentially complementary bases (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 543-554 
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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: Infrared spectroscopy has been employed to study possible base pair interactions, in nonpolar media, between O6-methylguanine and uracil, cytosine and adenine; and between derivatives of N4-hydroxycytosine and adenine. The association constants of O6-methylguanine with uracil, cytosine, and adenine are well below 1M-1, whereas those for interaction of 1-methyl-N4-methoxycytosine and its 5-methyl derivative with adenine are identical, K = 14M-1. The significance of the latter finding is discussed in relation to the conformation of the exocyclic N4-methoxy group. Quantum chemical calculations, with the aid of the perturbation method, were carried out for the interaction of O6-methylguanine with uracil, cytosine, and adenine, to establish the most energetically favoured configurations for interactions of the free bases, and of the same base pairs in the B form of DNA. The role of the conformation of the exocyclic  - OCH3 group in O6-methylguanine is discussed. The relevance of both the experimental and theoretical results to mutagenesis by O6-methylguanine and N4-hydroxycytosine is examined.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200226
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    Masthead (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981) 
    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.560200301
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  • 173
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    Ab initio molecular orbital calculation of fe-porphine with a double zeta basis set (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 843-859 
    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 LCAO SCF MO calculation was performed on planar Fe-porphine with a double zeta basis set consisting of 300 CGTO's. SCF wave functions of several states of Fe-porphine and its cation were obtained. The net charge of Fe is in the range of 1.39 to 1.53. The highest occupied orbital is ascertained to be a pure porphine π-MO, 1a1u. The calculated ionization potentials of the two highest occupied orbitals, 1a1u and 5a2u are 5.98 and 6.43 eV, respectively. They are in good agreement with experiments. The role of the porphine macrocycle on the oxidation of Fe is discussed in terms of gross atomic populations and with contour maps of the density difference.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560200408
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  • 174
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    Limiting behavior of the ratio of 〈r12-1〉 and 〈r1-1〉 in the helium sequence (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 887-889 
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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 limiting of the 〈r12-1〈/〈r1-1〈 ratio in the He sequence is critically examined at different levels of approximations leading to some interesting results.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200411
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  • 175
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    Monte-Carlo simulation of water solvent with biomolecules: Serines with reaction-field correction (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 921-926 
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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: Along the lines of previous work [S. Romano and E. Clementi, Gazz. Chim. Ital. 108, 319 (1978); Int. J. Quantum Chem. 14, 839 (1978); 17, 1007 (1980)], we carried out Monte Carlo simulation on serine-water clusters (the neutral molecule and two conformers of the zwitterion) surrounded by an appropriate dielectric continuum simulating the bulk solvent. Results for clusters in vacuo and in the dielectric continuum were compared; similarities and differences could be qualitatively interpreted as produced by competition among different factors.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200415
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    Self-Consistent APW-k · p method. II. Application to NaCl (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 933-949 
    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 self-consistent APW-k · p method is utilized to obtain the band structure of NaCl in the “muffin-tin” approximation. Qe have investigated the convergence of many intermediate results, e.g., crystalline potential, matrix elements of the momentum operator, and energy eigenvalues at the Γ point. The summation in reciprocal space, included in the definition of the matrix D of the theory, is performed by direct sum and also by a special points technique. For the convergence criteria used, the results converged after five iterations.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560200417
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  • 177
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    Electron impact excitation cross sections for O II (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1073-1076 
    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: Generalized oscillator strengths and integrated cross sections from threshold to 1 keV are calculated in the Born approximation for the electron impact excitation of O II.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560200504
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    Calculation of one-electron properties using limited configuration interaction techniques (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1067-1071 
    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: One-electron properties may be evaluated by configuration interaction methods using analytical differentiation of the total energy with respect to an external perturbation parameter. Dipole moments are reported using such a method for CO and H2CO. Inclusion of single substitutions does not change calculated dipole moments appreciably with this method. The differences between this method and the direct evaluation of an expectation value are discussed.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200503
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    A new look at correlations in atomic and molecular systems. I. Application of fermion monte carlo variational methodThis work was partially supported by the Applied Mathrmatics Programme of the U.S. Department of Energy under Contract No. DE-AC02-76ER03077 and the National Science Foundation under Grant No. CHF-8010719. (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1107-1119 
    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 are engaged in research directed toward the development of compact and accurate correlation functions for many-electron systems. Our computational tool is the variational method in which the many-electron integrals are calculated by Monte Carlo using the fermion Metropolis sampling algorithm. That is, a many-fermion system is simulated by sampling the square of a correlated antisymmetric wave function. The principal advantage of the method is that interelectronic distance rij may be included directly in the wave function without adding significant computational complexity. In addition, other quantities of physical and theoretical interest such as electron correlation functions and representations of Coulomb and Fermi “holes” are very easily obtained. Preliminary results are reported for He, H2, and Li2.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200508
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  • 180
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    A hybrid technique of orthonormality constrained orbital optimization in SCF calculations (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1165-1177 
    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 recently proposed orthonormality constrained orbital optimization technique is operationally modified further by coupling it to a gradient biased method, namely the steepest descent procedure of McWeeny. The hybrid technique developed in this way is shown to have better convergence properties in closed and unrestricted open-shell calculations. The technique can be adapted to MCSCF procedures as well. The important role played by "orbital symmetries" in the operation of the method is analysed. Similarities and differences of the present method with the orthogonal gradient method are pointed out. Possible avenues of circumventing convergence difficulty that one may encounter in pathological cases, particularly in ab initio calculations involving extended basis set, are suggested.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200603
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  • 181
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    Catecholamine interaction with anionic sites - A model study (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1225-1231 
    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: Interactions of catecholamines with acidic sites in the biophase are likely to be involved in the control of the receptors activity as well as in storage and transport mechanisms. In view of the importance of the phenomena a model study of ethanolamine-phosphate complexes was made. The electrostatic interaction energy surface was calculated in the charge density multipole expansion approximation with terms up to quadrupole. The consecutive minimal energy conformation shows the importance for the interaction with the biophase of the catechol ring steric and electronic relation to the side chain.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200607
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  • 182
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    Variants of Rayleigh-Schrödinger perturbation theory - a new look (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1273-1284 
    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: Several useful “redefined zero-order Hamiltonian” variants of the Rayleigh-Schrödinger perturbation theory are derived by exploiting the freedom of choice for the orthogonality integral between zero- and first-order wavefunctions. It is found that the more common Hamiltonian repartitioning schemes follow quite naturally, as a consequence of certain consistency requirements. The strategy adopted may as well be employed to derive various newer and profitable zero-order Hamiltonians depending on the nature of the problems. This implication is strengthened by demonstrating the calculational success of one such derived scheme. Feenberg's “scale-changed” Hamiltonian approach is also reinterpreted in the present context.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200611
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  • 183
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    Catalysis in chemistry and biochemistry. Theory and experiment-jerusalem symposia on quantum chemistry and biochemistry. Vol. 12. Edited by B. Pullman. Reidel, dordrecht, 1979. Prie (cloth): $85.00. ISBN 90 - 277 - 10399 - 2. (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1331-1331 
    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.560200615
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  • 184
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    Reactive Intermediates in the Gas Phase, Generation and Monitoring. Edited by D. W. Setser. Academic, New York, 1979. (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1333-1334 
    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.560200620
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  • 185
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    Ab Znitio Calculations-Methods and Applications in Chemistry. By Peter CBrsky and Miroslav Urban. Lecture Notes in Chemistry No. 16. Springer-Verlag, Berlin, 1980. ISBN 3-540-10005-9 (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1334-1335 
    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.560200622
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  • 186
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    Direct determination of improved contraction coefficients by a least-squares approach (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 63-71 
    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: A simple method is presented for the construction of contracted Gaussian basis sets with little or no energy-optimization. The contraction coefficients are fitted by a least-squares procedure to the orbital expansion coefficients of the completely decontracted basis. The method is applied to the construction of minimum basis sets of first-row atoms from (6s, 3p) uncontracted atomic basis sets, and of [6s, 4p] contracted bases from (12s, 8p) uncontracted bases of second-row atoms. The results are better than using the expansion coefficients directly and are usually comparable to fully energy-optimized bases.The method can also be used to generate balanced atomic contraction coefficients from molecular calculations. This is shown with a (7s, 3p) and a (6s, 3p) basis, both contracted to a minimum basis. The contracted basis sets are employed in several small molecules, and the results are compared with calculations done with the decontracted bases and with contracted bases where the contraction coefficients were energy optimized in the molecules.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200705
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  • 187
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    Molecular orbital studies on nucleoside antibiotics V. Conformation of pyrazofurins (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 129-138 
    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: Conformational properties of pyrazofurins, which were previously designated as pyrazomycins in both β- and α-anomeric forms, have been investigated by the PCILO method. The results indicate that the most preferred conformation for β anomer is anti-gg, while that for α anomer is syn-gg when intramolecular hydrogen bonding between sugar and the base is allowed. However, in the absence such hydrogen bonding, which mimicks the situation in aqueous solution, both β and α pyrazofurins show exactly similar preference for anti-gg conformation. The biological significance of this result has been discussed. Further the β anomer is energetically more favorable than the α anomer. This result is in agreement with the experimental observations, which indicate that β pyrazofurin is more populated than a pyrazofurin in aqueous solution at room temperature.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200711
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  • 188
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    The electrostatic molecular potential of tRNAPhe. V. The influence of counterion binding on the potential and the steric accessibility (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 171-183 
    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 investigation is carried out of the influence of counterions bound to yeast tRNAPhe on the electrostatic potential and steric accessibility of this macromolecule. Two types of cations are considered, the Mg2+ ions located in the crystal of tRNAPhe, with their waters of hydration, and Na+ ions, which are positioned by theoretical estimation. Possible effects of the counterions on the chemical reactivity of tRNAPhe are pointed out.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200715
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  • 189
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    Hydrogen-bonding geometry and patterns in carbohydrates and amino acids (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 231-239 
    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 hydrogen-bond geometry observed by neutron diffraction of 24 carbohydrate and 32 amino acid crystal structures is analyzed and compared. Of the 100 O—H———O bonds in the carbohydrate structures, 25 were three-centered (bifurcated). This bigamous behavior is rationalized in terms of the 25% greater number of acceptor oxygens than donor hydroxyls and the need to preserve the “cooperative effect.” The predominant hydrogen bonds in the amino acids are the zwitterion type , 64 out of a total of 145. Of these, 51 are three-centered. Again the rationale appears to be an equilization of donor and acceptor functions, since each carboxylate group generally accepts between four and six hydrogen bonds.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200720
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  • 190
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    An electron spin resonance investigation of amine models for the protein-methylglyoxal interaction (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 265-270 
    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 dicarbonyl methylglyoxal reacts with the lysine residues of proteins to give brown colored products with a small oxygen-dependent free radical content. Electron spin resonance (ESR) experiments employing ethylene diamine as a model for protein lysine residues are reported. The prevention of imine formation between methylglyoxal and the amine models either by pretreatment of methylglyoxal with glutathione or by methylation of the amine led to brightly colored reaction products and a much higher radical content. From an analysis of the ESR spectra it is clear that the reactions between methylglyoxal and the simple model amines developed far beyond those in the protein-methylglyoxal systems. It is proposed that this difference is accounted for by the enormous steric effects of the proteins. The relevance of the observations to the “browning” reaction in foods is briefly discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200724
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  • 191
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    Electrical properties of proteins as a function of hydration and NaCl content (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 307-316 
    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: Steady-state conductivity and dielectric measurements in the range of 10-5 Hz to 33 GHz are reported for bovine serum albumin and lysozyme as a function of hydration and NaCl content. The electrical properties are understandable in terms of the existence of charge carriers whose hopping-type transport process is directly influenced by the nature of the protein-water interaction. These mobile charges are considered to be protons originating from ionizable carboxylic groups.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200728
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  • 192
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    Electronic Resource
    Hunting of strange electronic states and structures in solids and biopolymers (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 347-357 
    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: It is outlined how the authors arrived at the existence problem of the intermediate states (IS) possibly appearing in bounded crystals with perfect bulk structure and of certain zig-zag states (ZZS) in almost periodic (even disordered) biopolymers. Earlier results are summarized and commented. An example is given for how to enhance the appearance probability of ISS. It is shown that within a narrow critical interval, the width of which is about the eighth of the average separation of the bulk states in the k space of the finite linear chains, any state becomes an his (almost IS), which is very similar to the IS and approaches it continuously. Estimating the effects of in-plane and in-terplane vibrations of stacked aromatic planar compounds on the delocalized π-electron structures, it is concluded that the valence modes have a strong effect on the in-plane π-electronic systems, but a very small one on the interplane π-electronic interactions. The longitudinal acoustical modes of finite polynucleotide DNA models and their root mean square amplitudes are estimated by the method of Peticolas. According to the results obtained, DNA-like and layered graphitelike systems seem to be the probable host systems of 1%. if they exist at all. The appropriateness of the recursion method is discussed to search for unusual electronic states and structures. Such studies are the first unsteady but exciting steps toward the construction of the molecular computers.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200731
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  • 193
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    Ab-initio molecular orbital study of the cis/trans conformations of the peptide bond (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 117-127 
    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: Ab-initio molecular orbital (MO) calculations on the model peptide, N-methylacetamide (NMA), protonated N-methylacetamide (p-NMA), and two natural dipeptides, glyclyglycine (Gly-Gly) and alanylalanine (Ala-Ala), are reported. Calculations at the STO-3G. 3-21G. and 4-31 G levels account for the predominance of the trans conformation in globular proteins. By use of p-NMA as a model precursor, the formation of the peptide bond is studied by the methods of molecular quantum mechanics. These calculations lead to the conclusion that the trans conformation should predominate, in agreement with the crystal structural data on globular proteins. In order to reduce the amount of computer time required for what are evidently the first ab-initio MO calculations on natural dipeptides, force-field calculations have been employed to obtain the conformational potential energy maps.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200710
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  • 194
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    Molecular calculations with the nonempirical ab-initioMODPOT/VRDDO/MERGE procedures. XIV. 2,6-dimethyl-N-nitroso morpholine and its α-OH isomers: Conformations and electrostatic molecular potential contour maps (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 149-160 
    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: Ab-initio MODPOT/VRDDO/MERGE SCF calculations were carried out on 2,6-dimethyl-N-nitroso morpholine and on four isomers of α-hydroxy substituted derivatives. The NNO bond angle is found to be 1135°, in agreement with that observed in dimethyl nitrosamine. The two methyl groups are found to be most stable in the equatorial position. The axial position is found to be the most stable orientation for the α-hydroxy group in both the syn and the anti isomers. This is in agreement with the observed axial orientation of straight chain alkyl substituents at the α position in N-nitroso piperidine. An investigation was made on the effects of internal rotation in the parent compound. A 90° rotation about the N—N bond raises the energy ∼.0526 a.u. or ∼33 kcal/mol. In the 90° orientation, population analysis shows a decrease of ∼0.1 e in the gross atomic population (GAP) of the nitroso oxygen and in the total overlap population for the N—N bond. There is a corresponding increase of ∼0.05 e in the GAP on the amino nitrogen. The GAP on other heavy atoms and overlap in other bonds show little effect from internal rotation of the nitroso group. Electrostatic molecular potential energy contour maps indicate differences as a function of conformation.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200713
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  • 195
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    Effects of N-protonation on the electronic structure of morphine and naloxone (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 201-219 
    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 FSGO molecular fragment technique has been employed to perform ab-initio SCF-MO calculations on morphine and naloxone in the free-base and N-protonated forms. Particular features of electronic structure which have been investigated are molecular-orbital (MO) density distributions, energies and ordering, as well as the correlation of specific orbitals between different molecular species. It has been found that high-energy occupied and low-energy unoccupied MOS are centered on the aromatic moiety of both drugs, enabling the ring to act either as an electron donor or as an acceptor in a charge-transfer interaction. Comparison of corresponding MOs in the free base and the acid cation of both morphine and naloxone demonstrates that the field of the cationic head causes a dramatic downward shift in orbital energies. Thus in the N-protonated drugs the acceptor capability of the benzene ring is greatly enhanced at the expense of its suitability as a donor. Furthermore, the allyl group of naloxone becomes highly activated as an electron acceptor through N-protonation. Investigation of the molecular electrostatic potential of the free-base species has revealed preferred avenues of approach for electrophilic and nucleophilic entities. However, the N-protonated species shows no regions of attraction for electrophiles. In both the free base and the acid cation, the vicinities of the nitrogen atom and the 3-hydroxy group are found to be favorably disposed for electrostatic interactions with receptor entities possessing the proper charge or polarity. Based on the findings with regard to electronic structure, a simple model has been suggested to explain the binding of morphine and naloxone at the opioid receptor.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200718
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  • 196
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    1H nuclear relaxation study of the aniline-binding site in human hemoglobin (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 257-264 
    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: Hemoglobin-catalyzed hydroxylation of aniline may be taken as a model for similar reactions catalyzed by cytochrome P-450. Using ultraviolet-difference spectroscopy and 1H nuclear relaxation techniques, the binding of aniline to hemoglobin was examined. From the magnitude of paramagnetic effects of ferric iron on aniline protons, using the correlation time determined from the magnetic field dependence of water proton relaxation rates, aniline was found to bind to methemoglobins such that the aromatic protons are 8.5 ± 0.7 Å, away from the high-spin Fe3+. A mode of binding is proposed where the aniline molecule is hydrogen bonded to the distal histidine of hemoglobin.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200723
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  • 197
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    Structure of DNA oligonucleotides (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 277-285 
    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 solution conformations of two DNA octanucleotides, (GGAATTCC)·(GGAATTCC) and (AAAGCTTT)·(AAAGCTTT), have been investigated by theoretical calculations of NMR shifts. The calculations of proton chemical shifts have been made, taking into consideration the ring current effects and the atomic magnetic anisotropies of the bases. The computed shielding constants for B-DNA, alternating B-DNA, the Levitt propeller-twisted model and the Dickerson propeller-twist model (based on crystallographic data) have been compared with experimentally available shifts. For the (AAAGCTTT)·(AAAGCTTT) double helix the experimental data are available only for the exchangeable protons HN1 and HN3; thus a complete and detailed evaluation is impossible for this system. For (GGAATTCC)·(GGAATTCC) the results indicate that the A·T pairs are propeller twisted à la Levitt and Dickerson.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200726
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  • 198
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    Exponential transformation of molecular orbitals. II. General formulation for UHF calculations and application to diatomics and molecular fragments (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1285-1300 
    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 exponential transformation of the molecular orbitals, that has been previously used to achieve a process with a convergence of quadratic quality in SCF closed-shell calculations [J. Chem. Phys. 72, 1452 (1980)] has been extended to UHF determinantal wave functions built from different orbitals for different spins. Explicit formulas are given for the first and second derivatives of the energy to be varied. The method is illustrated by UHF calculations for systems described as standard singlets (Li2 and F2) or triplets (NH) at the RHF approximation level, as well as for CH, CH2, CH3 molecular fragments in their valence states.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200612
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  • 199
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    Chime quantiwue structural et ét éléments de spectroscopie théorique. By A. Julg. Office des publications universitaires, Alger, 1978. (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1331-1332 
    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.560200616
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    Electrons and Phonom in Layered Crystal Shuctures Edited by T. J. Wietling and M. Schluter. Physics and Chemistry of Materials with Layered Structures, Volume 3 D. Reidel, Dordrecht and Boston, 1979. (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1332-1333 
    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.560200618
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