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  • 1985-1989  (9,881)
  • 1830-1839
  • 1800-1809
  • General Chemistry  (5,085)
  • Engineering  (2,531)
  • Computational Chemistry and Molecular Modeling  (1,638)
  • Physical Chemistry  (627)
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Material
Years
Year
Keywords
  • 101
    Electronic Resource
    Electronic Resource
    Improved intermolecular SCF theory and the BSSE problem (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 225-240 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Analytical and numerical studies are performed concerning the exclusion of the basis set superposition error (BSSE) from the SCF calculations of intermolecular interactions. Based on these studies a new procedure is proposed, which consists of the following steps: (1) determine the orbitals by the SCF scheme based on the recent “chemical Hamiltonian approach” (CHA-SCF method), i.e., excluding the delocalization effects caused by BSSE, and then (2) calculate the usual energy expectation value. (This gives results superior to those obtained by the previous nonsymmetric CHA energy formula.) The actual numerical calculations performed for different simple systems (He2, water dimer) by using various basis sets indicate that the CHA/CE (CHA with “conventional energy” formula) potential curves are well-balanced and are close to those obtained by the Boys-Bernardi (BB) method and usually (but not necessarily) go slightly beyond the latter. So our method gives results better than (or close to) those given by the BB method by performing only a single ∼N4 calculation at each geometrical arrangement of the system.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360307
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  • 102
    Electronic Resource
    Electronic Resource
    Pseudopotential investigation of some alkali metal molecules (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), 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 effect of electron correlation on the results of pseudopotential calculations was examined using a simple analytical semiempirical pseudopotential and a correlated floating-type one-center wave function. Investigations were performed for the XH alkali metal hydride molecules (X = Na, K, Rb, Cs). The inclusion of the electron correlation in the ground state proved important for the calculation of the dissociation and ionization energies, but it is less significant for the determination of the equilibrium nuclear distances. The ground state potential energy curves are also determined.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360311
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  • 103
    Electronic Resource
    Electronic Resource
    A theoretical study of protonation of triatomic silicon-carbon compounds (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 241-253 
    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 methods are employed to study the low-lying states of C3H+, SiC2H+, Si2CH+, and Si3H+. Special attention is paid to a comparative study between C3H+ and Si3H+. In both cases a 3B2 state is found to lie the lowest at the HF level, although inclusion of correlation effects favor a linear structure (1Σ+ state) for C3H+, which lies 25 kcal/mol below the 3B2 state at the MP4 level, and a bent structure (1A′ state) for Si3H+, which lies just 2 kcal/mol below the 3B2 state. The proton affinities of C3, SiC2, Si2C, and Si3 are estimated at different levels of theory. Both protonation at carbon and silicon atoms are considered for SiC2 and Si2C. It is found that C3 comparatively has a low proton affinity. On the other hand, Si3 has a relatively high proton affinity compared with the protonation at silicon atom for both SiC2 and Si2C. These results are discussed on the basis of electronic structure arguments.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360308
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  • 104
    Electronic Resource
    Electronic Resource
    An empirical potential for interactions of large molecules: Application to binding of dipeptides to DNA (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 287-298 
    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 empirical potential is introduced that is suitable for calculation of the interaction enegies of biomolecules with thousands of atoms. The potential consists of electrostatic, repulsion, and dispersion energy terms. The approach used for parametrization of the potential is entirely different from that used with other existing potentials. Namely, all the terms were parametrized independently to retain their physical significance. The sum of the electrostatic and repulsion terms mimic the SCF interaction energy calculated using Huzinaga's minimal basis set MINI-1. The dispersion energy is very important and is usually predominant for the interactions of large (polar) molecules in the gas phase as well as in the liquid phase.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360312
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  • 105
    Electronic Resource
    Electronic Resource
    Improved treatment for matrix elements of spin-dependent operators (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 201-211 
    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 a general method for the evaluation of the matrix elements of spin-dependent operators is proposed to improve the treatment primitively suggesteed by Cooper and Musher. This approach is largely based on the recent results which the present authors have achieved in the representation theory for the inner- and outer-product reduction of the symmetric group. It is shown that the so-called outer-product coupling coefficients (OPCC) can be used to generalize the method for constructing the irreducible tensor operators of group Sn. Together with the use of inner-product coupling coefficients (IPCC), an expression for the matrix elements of spin-dependent operators is presented as the product of a Racah coefficient for Sn and a reduced matrix element which can be expressed in terms of IPCC, OPCC, and the related integrals. The treatment for one- and two-electron spin-dependent operators is discussed in detail.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360305
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  • 106
    Electronic Resource
    Electronic Resource
    The hyperfine coupling constants of 19F-2: An ab initio MRD-CI basis set study (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 255-263 
    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 isotropic (aiso) and dipolar (Adip) hyperfine coupling constants of 19F2- were obtained from MRD-CI wave functions using a variety of basis sets. In series I, increasing numbers of d functions were added to a 5s4p contracted Huzinaga/Dunning basis. In series II, the 5s3p basis set was uncontracted in several steps until 9s5p was reached, to which were added from one to three d-polarization functions. CI parameters (selection thresholds and the number of reference configurations) were also varied. A study of the R dependence of aiso and Adip was performed. The best values obtained at Re are 260 G for aiso and 308 G for Adip, compared with experimental values of about 280 G for aiso and 320 G for Adip.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360309
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  • 107
    Electronic Resource
    Electronic Resource
    Theoretical study of carbonic anhydrase-catalyzed hydration of co2: A brief review (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 299-312 
    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 used to study the reaction mechanism of human carbonic anhydrase-catalyzed hydration of CO2. This reaction is responsible for fast metabolism of CO2 in the human body. For each of the reaction steps, possible catalytic effects of active site residues are examined. The pertinent results are as follows. (1) For CO2 binding, the experimentally observed 2.5 cm-1 frequency shift of the asymmetic stretching frequency between measurements taken in the aqueous solution and in the enzyme is reproduced in our theoretical calculations. Our results suggest that CO2 binds to the zinc ion within the hydrophobic pocket. (2) No energy barrier is found for the nucleophilic attack from Zn2+-bound OH- to C of CO2 to form Zn2+-bound HCO3-. (3) For the internal proton transfer within zinc-bound HCO3-, the barrier of 35.6 kcal/mol for the direct internal proton transfer is reduced to 3.5 and 1.4 kcal/mol, respectively, when one or two water molecules are included for proton relay. (4) Displacement of Zn2+-bound HCO3- by H2O is facilitated by the presence of the negatively charged Glu 106-Thr 199 chain and by the association and the subsequent ionization of a fifth water ligand. (5) For the intramolecular proton transfer between Zn2+-bound H2O and His 64, the Zn2+ ion lowers the pKa of Zn2+-bound water and repels the proton. His 64, or a similar proton receptor with a larger proton affinity than H2O, functions as proton receiver; and the active site water molecules visualized by x-ray crystallography are important for the proton relay function. In summary, it is demonstrated that in order to achieve effective catalysis, a sequence of precisely coordinated catalytic events among all participating catalytic elements in the enzyme's active site is essential.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360313
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  • 108
    Electronic Resource
    Electronic Resource
    Shell model calculations: An efficient new algorithm (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 325-339 
    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 describe an efficient new algorithm which extends the range of feasible shell model calculations. This algorithm is applicable to single shell and multiple shell configurations, where two or more quantum numbers (e.g., L and S) are required to label the states within each shell. The algorithm proceeds by factoring the shell model Hilbert space into a product of subspaces, one for each angular momentum. N-particle wave functions are built up recursively from N - 1 particle wave functions. Three kinds of N - 1- to N-particle coefficients are required to carry out the construction of N-particle electron (or fermion) states from N - 1 particle states. These are (1) coefficients of fractional parentage (CFPs) within a single shell, (2) outerproduct isoscalar factors (OISFs) within a single angular momentum subspace, and (3) innerproduct isoscalar factors (IISFs) which describe how multishell states within the complementary angular momentum subspaces are combined to form totally antisymmetric wave functions. All three types of N - 1- to N-particle coefficients are generated recursively using a single powerful and efficient matrix diagonalization algorithm. Matrix elements of single particle creation and annihilation operators are expressed in terms of single particle CFPs, OISFs, and IISFs. We also describe an efficient algorithm for computing matrix elements of products of creation and anihilation operators by inserting and summing over complete sets of intermediate states. This is the Feynman-like sum over path overlaps procedure. Timing benchmarks are presented comparing the new Drexel University shell model (DUSM) code with a state of the art shell model code.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360316
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  • 109
    Electronic Resource
    Electronic Resource
    Announcement (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 791-791 
    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.560360610
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  • 110
    Electronic Resource
    Electronic Resource
    Graphical techniques in the configuration interaction approach based on pure slater determinants (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 503-524 
    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 graphical approach to the configuration interaction in the basis of pure Slater determinants is presented. The formulation based on the spin-separated two-slope graph (SSTSG), enabling the selection of determinants with the fixed Ms value, has a direct relation to the well-known concept of the group-function product. The commonly used excitation criterion and the spatial (Abelian) symmetry properties are analyzed in terms of the graph's internal structure. The Slater formulae for the Hamiltonian matrix elements between determinants, in the particle-hole formalism and in the spin-separated form, are related to different classes of loops within graphs. Some aspects of implementation within both the matrix-element-driven (ME) and integral driven (ID, direct) CI algorithms are discussed. The presented formulation, of a general complete active space (CAS) CI type, is a basis of the Graphical Determinantal Configuration Interaction (GDCI) computer program.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360406
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  • 111
    Electronic Resource
    Electronic Resource
    Announcement (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 535-535 
    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.560360409
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  • 112
    Electronic Resource
    Electronic Resource
    Masthead (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989) 
    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.560360501
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  • 113
    Electronic Resource
    Electronic Resource
    Fractal displays of genomic DNA. I. Eco RI fractal lattice of buffalo rat (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 575-586 
    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 complex multidimensional DNA structure is obtained when treating the elements of the Eco RI restriction set of buffalo rat as a cascade of self-similar units. Fifteen of the 16 (about 94%) Eco RI repeat families, ranging in length from 2300 to 83 nucleotides and in frequency from 500 to 〉 106 units, are sorted into a three-tiered well-ordered fractal/Fibonacci lattice. On the first level, 11 fractal dimensions are defined as unique collinear collections of repeat DNA families in a “graph-invariant” plot of log(fragment length):log(frequency). On the second level, the individual dimensional arrays are clustered as groups, each sharing, at last, one common vertex. On the third level, the entire display is scaled along a stepwise log to the base 6 expansion. This study represents the first successful attempt to unify an “entire” set of repeat DNAs into a single motif, in effect confirming the contention that select repeat DNAs provide a framework for the discrete packaging and unpackaging of genomic information.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360505
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  • 114
    Electronic Resource
    Electronic Resource
    Variational calculations of vibrational and vibration-rotational properties of ozone (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 765-771 
    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: Vibrational and vibration-rotational energy levels of ozone and its isotopic substitutes have been calculated variationally by the ladder operator method. Thirty vibrational band origins and rotational energies of vibrational ground states for these molecules have been given. The good agreement between the calculated results and the observed values shows that the calculation method is a promising one for variational studies of vibrational and vibration-rotational properties of nonlinear polyatomic molecules.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360608
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  • 115
    Electronic Resource
    Electronic Resource
    Approximate density-external potential relation and the pauli potential for systems with coulombic interaction (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 741-748 
    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: Earlier work on the Pauli potential VPauli, which allows the square root of the electron density to be calculated directly from a Schrödinger equation, is generalized from two-level (radial) systems such as the Be atom to the n-level case in one dimension. This is achieved using hyperspherical functions, in terms of which the first- and second-order density matrices are expressed. It is confirmed that VPauli can be constructed from the ground-state density ρ (x) and its first two derivatives, plus the functional derivative of the single-particle kinetic energy with respect to ρ. Finally, contact is made with the Harriman construction, but now using approximate one-body orbitals.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360606
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  • 116
    Electronic Resource
    Electronic Resource
    Introduction (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 1-1 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350102
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  • 117
    Electronic Resource
    Electronic Resource
    Hydrophobic effect in biological associates: A Monte Carlo simulation of caffeine molecules stacking (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 103-112 
    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: Results of a Monte Carlo simulation of the hydration of caffeine (1,3,7-trimethyl-2,6-dioxipurine) and three different configurations of its stacked dimer are presented. Simulations were performed in a cluster approximation; the system contained 200 water molecules. The nature of the stabilization of caffeine stacking associates in water was considered. A hydrophobic behavior of methyl groups during association of caffeine molecules in water is shown. Results of the simulation of caffeine hydration are compared with experimental data from the study of the system of caffeine-water.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350105
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  • 118
    Electronic Resource
    Electronic Resource
    Solvent structure and dynamics: How relevant to molecular and quantum pharmacology? (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 125-139 
    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 close scrutiny of the relationship between geometric constraints and motion in a system of water molecules allows the prediction of a role of solvent dynamics in the solvent-mediated interaction between two solutes and between different parts of one solute. The predicted mechanism is cooperative, and its operation is widely supported by experiments (not only by our group) in which solvent dynamics were modulated by isotopic or cosolvent perturbations. More recent experimental work by our group and simulation work of MCY water by Fornili et al, strengthens this evidence and visualizes how an immobilized water molecule can “seed” or “pin” a high-connectivity patch of H bonds. Involvement of the mechanism in pattern-specific, solvent-mediated driving forces of significant size (additional to those due to electrostatic recognition determinants) and in functional proton-transfer is inferred from available evidence.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350107
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  • 119
    Electronic Resource
    Electronic Resource
    Interaction model for the antiinflammatory action of benzoic and salicylic acids and phenols (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 205-214 
    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, quantum chemical methods have been used to develop an interaction model for the binding of benzoic and salicylic acids and phenols to cyclooxygenase, leading to their antiinflammatory action. The model is based on a regression analysis of the energy of the highest occupied molecular orbital with the potency of the active substances to inhibit prostaglandin production in mouse macrophages and on an analysis of the frontier orbital charge distributions and electrostatic potentials of active and inactive compounds. The model suggests that binding is controlled by an electrostatic orientational factor and a charge transfer or polarization contribution. The observed relative potencies of the phenols and acids can be rationalized with the help of the proposed interaction model.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350113
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  • 120
    Electronic Resource
    Electronic Resource
    Announcement (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 253-253 
    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.560350117
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  • 121
    Electronic Resource
    Electronic Resource
    Masthead (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989) 
    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.560350201
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  • 122
    Electronic Resource
    Electronic Resource
    Electrostatic complementarity in molecular aggregates. 9: Protein-ligand complexesPart 8: P. Laczik, G. Náray-Szabó, and K. Simon, Magy. Kém. Folyóirat )in Hungarian(, in press. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 215-221 
    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: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350114
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  • 123
    Electronic Resource
    Electronic Resource
    A theoretical study of the effect of primary and secondary structure elements on the proton transfer in papain (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 241-252 
    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: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350116
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  • 124
    Electronic Resource
    Electronic Resource
    The influence of basis sets on wave function tails (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 257-266 
    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: Wave function tails are analyzed quantitatively by investigating the dependence of exterior electron density (EED) on basis sets; the EED is defined as the integrated electron density outside the repulsive molecular surface. Ab initio MO calculations with large scale basis sets were performed to establish the benchmark order of EED values for valence orbitals of some simple molecules. It is found that very popular basis sets, such as 4-31G, which are determined by energy optimization, are inferior in describing the wave function tails to some similar size basis sets, such as MIDI-4, which are obtained by least-squares fit to near Hartree-Fock atomic functions. Further the EED values for atomic 2s functions are shown to be unfavorably smaller than those for atomic 2p functions when the same value is used for the exponent α in the GTO basis sets. This indicates that the frequently used constraint αs = αp is not appropriate for describing wave function tails with medium-size basis sets. Deficiencies in the energy-optimized basis sets are found to become more serious for molecules including heavier atoms.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350202
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  • 125
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    Announcement (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 359-359 
    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.560350212
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  • 126
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    Hydrogen bonding in vitamin B6 (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 385-393 
    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: Double-well potential energy surfaces for hydrogen bonding in crystalline vitamin B6 have been associated with molecular environmental effects. New calculations, involving improved representations of a fragmentation model, include the introduction of a second pyridoxinium chloride system within the model in a “dimer-like” configuration. The new results confirm the double-well potential and the prediction of the experimentally observed position for the proton as being due essentially to environmental effects.Atomic difference maps are presented for the charge density distributions, which reflect the nature of the bonding as it depends on the proton position. Mulliken populations are examined particularly in relation to the “intermolecular” transfer of electrons.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350304
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  • 127
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    New concepts in bonded functions theory. III. Orthogonalization problem (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 425-432 
    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 of possible approaches to the CI method is based on Boys bonded functions which can be generated in a systematic way forming an independent set of high internal symmetry. The main disadvantage of bonded functions is their nonorthogonality. In this paper a scheme is proposed for passing to orthogonalized set of bonded functions together with the appropriate algorithm for the transformation of the energy matrix H. The orthogonalization matrices are shown to reflect high symmetry of the canonical set of bonded functions, and in what follows they can be defined by short vectors. Moreover, the orthogonalization transformation can be handled in a blockwise manner.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350307
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  • 128
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    Announcement (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 459-459 
    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.560350311
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  • 129
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    Density matrix approximation as a probe to the interaction range analysis of electronic structure (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 471-481 
    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 interaction range analysis of electronic structures has been developed with density matrix approximation techniques. A successive error analysis of electronic interaction of differing ranges reveals clear pattrns. Aromatic hydrocarbons and heterocycles are used as examples. The developed technique is proposed to be used as an illustrative tool for the description of delocalization and as a guide for studies where delocalized systems are modeled by small subsystems.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350403
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  • 130
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    Explicit formulas for the Hamiltonian matrix elements (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 551-566 
    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 explicit formulas for the evaluation of the Hamiltonian matrix elements are presented. The calculation of the integral coefficients is independent of both the nature of the orbitals and th spin coupling schemes. It is fully automatic and only dependent on the number of doubly and singly occupied orbitals. Further-more, the symmetric group representation matrices are not needed, and the N! problem can be avoided.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350408
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  • 131
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    Ab Initio Methods in Quantum Chemistry, Part I and Part II Wiley-Interscience, New York, Advances in Chemical Physics, Vol. 67, 556 pp, and Vol. 69, 588 pp, 1987. K. P. Lawley, Editor (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 581-581 
    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.560350411
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  • 132
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    Simplification of point group projection operators and its application to symmetry adaptation of multishell electron configurations (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 593-612 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A practical method for generating irreducible matrix reps of point groups and a concise formula about projection operators are proposed. By using this formula as well as versatile classification schemes, the symmetry adaptation of a many-electron system is simplified. A unified algorithm and program of symmetry adaptation of spin-free space have been developed.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350503
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  • 133
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    Determination of the potential from experimental data on energies and widths of quasi-stationary levelsDedicated to Professor Ivar Waller. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 751-760 
    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: Formulas for the energies and widths of shape resonances, i.e., quasi-stationary levels for a quantal particle moving in a spherically symmetric potential, valid also close to the top of the potential barrier, have been published by Drukarev, Fröman, and Fröman. On the basis of these formulas, in the present paper the potential is explicitly expressed in terms of experimental data on the energies and widths of the quasi-stationary states. The treatment is related to previous treatments by Wheeler and by Cole and Good, Jr., which are in turn related to the Rydberg-Klein-Rees method.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350611
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  • 134
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    The Debye-Waller factor: From villain to hero in protein crystallographyDedicated to Professor Ivar Waller. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 711-715 
    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 personal and partially anecdotal account is given of the role of the Debye-Waller factor in protein crystallography and protein dynamics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350606
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  • 135
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    Guessing the state of a quantum system from a limited set of observationsDedicated to Professor Ivar Waller. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 745-749 
    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 quantum system is repeatedly prepared in the same way and then observed in measurement processes. The following problem is stated and solved: Given the results of a series of observations, what is the best guess for a density matrix describing the ensemble of prepared systems? The corresponding classical problem and its solution are obtained as a special case.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350610
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  • 136
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    An algorithm for R matrix calculations for atom-diatom reactive scatteringDedicated to Professor Ivar Waller. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 801-811 
    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 aspects of R matrix theory that derive from a finite element method implementation of a hyperspherical coordinate formulation of the quantum mechanical three-body problem are analyzed with a view of designing suitable algorithms. Propagation of the R matrix from a hyperspherical surface to asymptotically appropriate wave fronts is given special attention.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350616
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  • 137
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    Some applications of the mode-mode coupling approachDedicated to Professor Ivar Waller. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 851-867 
    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: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350620
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  • 138
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    Masthead (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989) 
    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.560360101
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  • 139
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    Self-formation and evolution of singletonsDedicated to Professor Ivar Waller. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 887-893 
    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: New solutions for reaction-diffusion equations, called singletons and polytons, are found to be of fundamental significance. They exhibit properties of self-formation. In the presence of nonlinear saturation effects their evolutions in time have pronounced maxima. Information about details of an initial spatial distribution is found to be carried along in time with the dynamic process of forming a growing singleton and to be restored at a later stage.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350622
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  • 140
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    Hydrogen bonding in potassium hydrogen carbonate studied by compton scattering on single crystalsDedicated to Professor Ivar Waller on the occation of his 90th birthday. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 895-917 
    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: Compton spectra excited by 241Am radiation have been measured on thin single-crystal slices with the scattering vector oriented parallel and perpendicular to the pair of hydrogen bonds in the (HCO3)22- dimers as well as to the plane of the dimers. the reciprocal form factors extracted from the spectra are strongly anisotropic with two extra zero passages in the direction of the hydrogen bonds. the results are in very satisfactory agreement with theoretical data that are calculated for the dimer with and without additional point charges simulating the neighboring ions in the crystal. The calculations have been done with Gaussian basis sets of double-zeta quality within the Hartree-Fock approximation. The theoretical reciprocal form factors of the monomer HCO3- and the dimer show only small differences in the directions perpendicular to the hydrogen bonds, whereas the differences in the hydrogen bond direction are remarkable and account for the experimentally observed features. In comparison to this effect the influence of the neighboring ions by their charges is much smaller, which is even true when taking into account the influence of the neighboring dimers in the crystalline stack in more detail by symmetrical orthogonalization of the combined wave functions. The same orthogonalization procedure applied to a pair of monomers in the spatial arrangement of the dimer yields a reciprocal form factor that in the experimentally reliable range above 1.8 Å accounts for most of the dimerization effect in the direction of the hydrogen bonds. Thus also for this prototype of paired hydrogen bonds (cf., carboxylic acids, DNA, and RNA), it confirms our earlier experimental finding on liquid water now unambiguously, namely that, in the same way as the cohesion in ionic crystals, hydrogen bond formation in bulk matter is distinctly dominated by electrostatic attraction, which is compensated by repulsion owing to the Pauli principle.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350623
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  • 141
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    O—H stretching force constant in associated methanol species and the cooperativity effect (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 105-118 
    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 effect of molecular interaction on the O—H stretching force constant of methanol (MeOH) is reported for its associated species. The various electron donors (D) and acceptors (A) considered include organic molecules such as methanol, dimethylether, acetone, acetonitrile, dimethyl formamide, pyridine, and ions such as F-, Cl-, Li+, and H+. The variation in the O—H stretching force constant of MeO—H…D species on interaction with the electron acceptor such as in the species is explained on the basis of the cooperativity effect. (CE). The effect is discussed in terms of the relationship CE = (ΔF/F) × 100, where ΔF is the reduction is force constant of the hydrogen-bonded O—H stretching mode of the associated methanol species MeOH…D when the lone pair electrons on oxygen of the methanol molecule are involved in hydrogen bonding with A, and F is the hydrogen-bonded O—H stretching force constant of the species when the lone pair electrons are free. The cooperativity effect (CE) is found to increase with increasing electron acceptor and electron donor capacities of A and D. The calculated force constants are compared with the experimental results.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360203
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  • 142
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    Role of doubly excited states in calculations of optical activity (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 473-486 
    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 shown that doubly excited states play an important role in calculations of the optical activity of molecules with well-conjugated electron systems, such as the DNA bases. In some significant cases it is necessary to include a large number of excited states in the configuration interaction (CI) to obtain a reliable, converging result. A new version of the CNDO/OPTIC method, which includes doubly excited states in the CI, is proposed. As an application, the electric transition moments in different pyrimidines are considered. The calculated results agree with experimental data and results obtained from ab initio calculations and INDO calculations using doubly excited states in the CI.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360404
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  • 143
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    Electron-Electron interaction energy in homonuclear diatomic molecules (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 525-531 
    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 derivative of the electron-electron potential energy Uee with respect to internuclear separation R is studied for light homonuclear diatomic molecules at equilibrium. It is readily related to nuclear-nuclear potential energy Unn, the force constant K, and the electron-nuclear potential energy Uen. An approximate expression, based on the simplest form of density functional theory, is then used to eliminate dUen/dR|Re. The result thus obtained for dUee/dR|Re transcends an earlier proposal of Kryachko by including a term 2/3ReK, with K the force constant. Numerical tests at SCF-RHF level are presented for nine homonuclear diatomic molecules.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360407
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  • 144
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    Erratum (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 543-543 
    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.560360412
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  • 145
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    Ultraviolet photoelectron and absorption spectra of substituted phenols (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 563-573 
    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 spectroscopically parametrized CNDO/S3 model is used to provide a quantitative description of the valence electron photoemission and ultraviolet absorption spectra of a series of substituted phenols and anisoles. The CNDO/S3 density of valence states was used to determine the molecular conformation of these molecules via analysis of gas-phase photoemission spectra. These conformations, in turn, were used to quantitatively determine the ultraviolet absorption spectra.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360504
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  • 146
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    Bonded tableau unitary group approach to the many-electron correlation problem (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 599-632 
    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 spin-free symmetry-adapted valence bond (VB) state, named bonded tableau (BT), is deduced from the classical bonded function and labeled by an at most two-column Weyl tableau. The complete set, which is composed of the BT basis or canonical bonded tableau (CBT), can be constructed from an overcomplete set of BT states. CI CBT and VB CBT are two kinds of complete sets that are constructed in this paper. They can be used, respectively, in the CI and VB theory. It is shown that there is a one-to-one correspondence between the labeling scheme for CI CBT and the Gelfand-Tsetlin (GT) basis. This relationship enables an efficient generation and compact representation of the BT basis if one desires to use the known global representation scheme for the GT basis. Effective algorithms for the matrix element evaluation of unitary group generators and products of generators between BT states are presented. In the formulation, the action of a generator on a BT state yields another BT state times a coefficient, so that the matrix elements of an arbitrary multiple product of generators are reduced to a calculation of the overlaps between BT states. The evaluation of the overlaps leads to a simple factorization into cycle contributions, whose values are given explicitly and only depend on the length parameters of the cycles. It is hoped that the presented formalism can facilitate the procedures for handling of the many-electron correlation problem.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360507
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  • 147
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    Application of box quantization to the determination of the dissociation rates of a system of two coupled morse oscillators (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 647-657 
    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 well-known model of two coupled Morse oscillators is studied within the context of box quantization. Two variants are considered: analysis of stabilization graphs or addition of an optical potential. These methods are shown to give efficient alternatives for the determination of unimolecular dissociation rates.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360509
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  • 148
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    Masthead (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989) 
    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.560360601
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  • 149
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    Quantum description of high-resolution NMR in liquids. By Maurice Goldman, Clarendon Press, Oxford, 1988 (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 533-533 
    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.560360408
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  • 150
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    Announcement (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 541-541 
    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.560360411
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  • 151
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    The energy of a molecule as a sum of terms related to its nuclei when the nuclear motion is quantum mechanically described* (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 433-439 
    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 show that even when the nuclear motion is quantum mechanically described, the energy of a molecular state can be exactly expressed as a sum of terms, each one related to a nuclei of the molecule. This is a generalization of a similar result obtained by Politzer and Parr for the case in which the nuclei are in fixed positions. In fact, the nuclear motion is exactly taken into account through a modified screening function derivative evaluated on each nucleus of the molecule. We discuss how the screening function derivatives corresponding to the fixed nuclei case relate to those which take into account the nuclear motion. A simple relation between these two arises in the so-called crude Börn-Oppenheimer approximation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350308
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  • 152
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    Products of class operators of the symmetric group (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 461-470 
    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 combinatorial derivation of the product of the class of three cycles, [(1)N-3(3)]N with an arbitrary class operator of the symmetric group SN is presented. The form of this result suggests a conjecture concerning the expression of the general class operator product in terms of a relatively small number of reduced class coefficients. The conjecture is applied to the determination of the products of [(1)N-4(4)]N, [(1)N-4(2)2]N, and [(1)N-5(5)]N with arbitrary class operators. General expressions for the reduced class coefficients of the simplest type are obtained.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350402
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  • 153
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    Local energy as an indicator of the accuracy of wave functions and probability densities for helium (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 513-518 
    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 energy is examined as an indicator of the accuracy of approximate wave functions for the ground state of helium. It is observed that at a given point (1) an inaccurate local energy may or may not correspond to an inaccurate value of the wave function or probability density, but (2) a value of the local energy within 0.1 a.u. of the ground-state energy corresponds to a value of the approximate wave function or probability density within about 10% of that for the ground-state wave function.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350406
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    A configuration-averaged Hartree-Fock procedure (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 567-575 
    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 configuration-averaged Fock (CAHF) operator is developed within the restricted open-shell formulation (ROHF) for the case of any number of open-shell orbitals containing any number of electrons. The resulting orbitals and energies should be useful for those cases where there is a great degeneracy of states, either preventing self-consistent field convergence, or negating the value of a pure state description itself. This procedure is compared with the hyper-Hartree-Fock method of Slater and the grand canonical Hartree-Fock ansatz of Abdulnar, Linderberg, Öhrn, and Thulstrup.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350409
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  • 155
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    New unitary transformation for the three coupled oscillators (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 585-592 
    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 unitary operator U, which can transform the Fock space of a three-dimensional isotropic harmonic oscillator into the space in which the Hamiltion of three coupled oscillators is diagonized, is found. The coordinate representation of U is presented and is used to directly derive the wave function of the energy eigenstate of the coupled oscillators.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350502
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  • 156
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    Explicit density-potential relation for 4-electron atoms in 2-orbital S states (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 649-663 
    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
    Notes: An explicit relation is derived between the one-body potential energy and the electron density for the ground state of the Be atom in a nonrelativistic framework. This same relation applies to any four-electron atomic ion (or to Be itself) in a state where the electrons occupy two doubly filled orbitals. The relation is interpreted as an exact Hartree-like model of the Hohenberg-Kohn theorem within the general context of N electrons and a potential that is not necessarily spherically symmetrical.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350506
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  • 157
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    The stochastic theory and its relations to the general reaction rate theory (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 391-415 
    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 short review of the recent development of the stochastic approach to chemical reactions in condensed media is made. The relations of this approach to a general formulation of chemical kinetics are discussed on the basis of a many-frequency oscillator model. It is shown that the classical transition-state theory is not a particular case of the stochastic theory neither in the case of small viscosity nor in the case of large viscosity. The recent quantum generalizations of the stochastic theory are identical to earlier results of a quantum transition-state theory that correspond to the case of large viscosity. Such generalizations based on previous results of a collision theory are made for the case of small viscosity. It is shown that these quantum generalizations of the stochastic theory are possible only in the temperature range of moderate tunneling defined in terms of a characteristic temperature.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360321
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  • 158
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    Electron correlation forms in the LiH molecule - fermi correlation (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 689-704 
    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: Correlation forms for electrons of the same spin small molecules are analyzed by taking the LiH molecule as an example. The analyses are carried out on the basis of the reduced density matrix theory and for both the ground state and the first excited state. It turns out that although there is a certain similarity, the correlated motions of parallel-spin electrons in this four-electron molecule are more complicated than those found for the two-electron molecule. The correlation forms are not always constant. They vary essentially from one state to another, but are insensitive to fairly large changes of the internuclear distance for a given state.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360603
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  • 159
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    Inclusion of relativistic effects into ZDO methods. V. Effect of core and polarization functions in bonding of first-group elements (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 727-739 
    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: Electronic structure and geometry of XY diatomics (X, Y = H, Na, K, Rb, Cs, Cu, Ag, and Au) have been studied by nonempirical versions of ZDO methods which account for major relativistic effects. Influence of the basis set size is investigated for these systems exhibiting the bonding controlled by the [(n - 1)d10]ns1[np0] ⃛ [(n - 1)d10]ns1[np0] interactions; [] are optical.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360605
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  • 160
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    The effect of penetration on the multipole and multistreak expansions of molecular electrostatic potentials (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 749-764 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We have separated the electrostatic potential of a molecule into two parts: an atomic-like part, which is expanded in spherical harmonics around each nucleus, plus an overlap part, expanded in ellipsoidal harmonics around each pair of nuclei. Neglect of the penetration effect in these expansions yields a superposition of point and line multipoles. We have studied the penetration effect for the case of the hydrogen molecules and suggest an approximation for the elliptical penetration effect as a screening factor in the electrostatic potential.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360607
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  • 161
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    Relative rates of bromination and chlorination of 4-substituted cyclopentenes in methanol, ethanol and acetic acid (1989)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 2 (1989), S. 26-34 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: A set of 4-monosubstituted cyclopentenes, , were synthesized and their relative rates (kX/kH) for bromination and chlorination were determined in methanol, ethanol and acetic acid at 25 °C by competitive method. log(kX/kH) for most of the substituents can be correlated by means of Taft's equation, log(kX/kH) = ρI σI + C. In methanol ρI, Br2 = -2·91, ρI, Cl2 = -0·49, in ethanol ρI, Br2 = -3·07, ρI, Cl2 = -0·70 and in acetic acid ρI, Br2 = -1·64, ρI, Cl2 = -0·65. The presence of C(〈0) is due to a constant steric effect. The deviation of X = H is ascribed to the absence of the steric effect and that of X = CO2Me and CO2Et is accounted for in terms of anchimeric assistance. For chlorination no anchimeric assistance was observed.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610020104
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  • 162
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    Kinetics and mechanism of the acid-catalyzed hydration of dihydro-1,4-dioxin (1989)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 2 (1989), S. 43-50 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The cyclic vinyl ether dihydro-1,4-dioxin is converted to its cyclic hemiacetal hydration product, 2-hydroxy-1,4-dioxane, in aqueous solution by an acid-catalyzed reaction for which kH+ = 1·80 × 10-5 M-1 S-1 at 25°C. This reactivity and the solvent isotope effect kH+/kD+ = 2·2 show that the reaction occurs by rate-determining proton transfer from catalyst to substrate and not by a pre-equilibrium mechanism as recently proposed.2
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610020106
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  • 163
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    The cation radical vinylcyclobutane rearrangement (1989)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 2 (1989), S. 57-88 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The cation radical vinylcyclobutane (VCB) rearrangement is found to be a reaction of substantial scope, synthetic utility, and exceptional kinetic facility. In conjuction with cation radical cyclobutanation, it constitutes an effective method for net (indirect) Diels-Alder addition to electron rich dienophiles. Reactions can be carried out with either aminium salt or photosensitized electron transfer (PET) initiation and are powerfully facilitated by ionizable substituents such as p-anisyl, phenylthio, and phenoxy at the 2-position of the vinylcyclobutane. The intramolecularity of the reaction is clearly established and in four discrete systems preferred sr (suprafacial/retention) stereochemistry is observed. A theoretical basis for sr stereochemistry in the cation radical VCB rearrangement is advanced. The transition state for the reaction is considered to be similar to that for the direct cation radical Diels-Alder cycloaddition, another cation radical pericyclic reaction which converges on the same product. This model of the VCB rearrangement transition state is used to rationalize the strong rate-retarding effect of a Z-methyl substituent attached to the vinyl group and of a methyl substituent at the 4-position of the vinylcyclobutane ring cis to the vinyl substituent.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610020108
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  • 164
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    Multifunctional catalysis for transamination reaction of α-amino acids with glyoxylic acid in synthetic bilayer memberane (1989)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 2 (1989), S. 110-116 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The transamination reaction of α-amino acids with glyoxylic acid as catalyzed by copper(II) ions was investigated kinetically in an aqueous medium at pH 5·0 and 30·0°C. L-Phenylalanine transferred its amino group to glyoxylic acid most readily among seven different amino acids used here in the single-walled bilayer vesicle formed with N,N-dihexadecyl-Nα-[6-(trimethylammonio)hexanoyl]-L-histidinamide bromide (N+C5His2C16). Such rate enhancement was found to originate from the cooperative trifunctional catalysis: a coordination effect exercised by copper(II) ions, a general acid-base catalysis by the imidazolyl group of the lipid, and a hydrophobic field effect provided by the bilayer vesicle. Lack of any of the three functions failed to give out significant rate enhancement. As regards correlation between the reactivity and the nature of α-amino acids, the copper(II)-catalyzed transamination was progressively enhanced as hydrophobicity of the α-amino acid was increased in the N+C5His2C16 vesicle.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610020204
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    Masthead (1989)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 2 (1989) 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610020301
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  • 166
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    The ‘dimer mechanism’ in aromatic nucleophilic substitution by amines in aprotic solvents (1989)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 2 (1989), S. 1-14 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The mechanism of aromatic nucleophilic substitutions by amines in protic solvents is well established; on the contrary the mechanism/s of the reactions in aprotic solvents is/are still subject of controversy. The present paper describes several systems for which fourth-order kinetics (third-order in amine) were observed. A mechanism is proposed to account for this as well as other observation such as: overall negative energies of activation, quadratic dependence of kA with non-nucleophilic tertiary bases, spectacular effects of hydrogen-bond donor (HBD) and hydrogen-bond acceptor (HBA) catalysts, etc. Other alternative mechanisms are also discussed.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610020102
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  • 167
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    Cross interaction constants as a measure of the transition state structure (part III). Mechanism of reactions between 1-phenylethyl benzenesulfonates with N,N-dimethylanilines (1989)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 2 (1989), S. 35-42 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The kinetics and mechanisms of the reactions between 1-phenylethyl benzenesulfonates (1-PEB) with N,N-dimethylanilines are investigated in methanol at 35·0°C. Reactivity and selectivity trends were found to be similar to those for the reactions of 1-PEB with anilines, but the magnitudes of cross interaction constants, ρXZ, between substituents X in the nucleophile and Z in the leaving group were substantially smaller indicating no hydrogen-bond bypass bridge formation in the transition state. However, the magnitude of ρXZ suggested a direct electrostatic interaction between the reaction centers in the nucleophile and leaving group in the frontside nucleophilic attack with a loose transition state structure.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610020105
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  • 168
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    Twisted internal charge transfer emission in B,B-bis(mesityl) pyrroloboranes (1989)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 2 (1989), S. 89-92 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Spectral characteristics of several simple substituted B,B-bis(mesityl)pyrroloboranes are reported which support a theoretical treatment by Bonacic-Koutecky and Michl (J. Am. Chem. Soc. 107, 1765 (1985)) describing the excited states of simple aminoboranes as an example of twisted internal charge transfer. In the aminoboranes the pyrrolo moiety functions as the electron donor group and the empty p-orbital of the boron atom as the acceptor.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610020109
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    Masthead (1989)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 2 (1989) 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610020201
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  • 170
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    Reassignment of the fundamental vibrations of azetidine from ab initio calculations (1989)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 2 (1989), S. 183-186 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The harmonic vibrational frequencies were calculated analytically at the 6-31** level for azetidine using the GAUSSIAN 82 program. The results strongly indicate the presence of several errors in a recent assignment of the fundamentals of azetidine based on a normal coordinate analysis and a revised assignment is suggested. It is concluded that reliable vibrational data for azetidine in the gas phase are needed in order to resolve the remaining ambiguities in the interpretation of the spectra.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610020210
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  • 171
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    Mechanism of the Grignard reaction (1989)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 2 (1989), S. 205-213 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Mechanism of the Grignard reactions of aromatic ketones in THF was studied by spectroscopic and kinetic methods. The stable radical intermediates generated in the initial electron transfer from Grignard reagent to ketones are in a state of aggregated dimer of corresponding ion-radical pairs; in which two ketone anion radicals are bridged by a dimer di-cation of Grignard reagent. Subsequent alkyl radical transfer from dimeric Grignard reagent cation moiety to ketone anion radical aggregated each other are promoted by a participation of another neutral Grignard reagent. Proposed mechanism by present authors is able to explain well addition products/reduction products ratios in the Grignard reactions.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610020303
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  • 172
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    Non-hierarchical classification of organic solvents using characteristic vector analysis of physical and empirical solvent parameters (1989)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 2 (1989), S. 232-242 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Characteristic vector analysis of a set of six physical and empirical parameters of 103 commonly used organic solvents (bp, ∊r, μ, nD, ETN, and δ) gives four vectors describing 95% of the total data variability. Non-hierarchical cluster analysis, applied to our results, leads to ten separate classes of organic solvents.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610020306
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    A preliminary quantum-chemical study of the mechanisms for the reactions of perchlorofluoroethanes with nucleophiles initiated by chlorophilic attacks (1989)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 2 (1989), S. 103-109 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: A preliminary theoretical study of the mechanisms for the reactions of the perchlorofluoroethanes CF2ClCCl3 (1), CF2ClCCl2F (2) and CF3CCl3 (3), with nucleophiles has been carried out by the MNDO method, following the experimentally suggested process shown in Scheme 1. The unlikely chlorophilic attack in the first step of Scheme 1 has been shown to be feasible for 1, 2 and 3 by analysis of the MO interactions. The second step has been found to be affected by the anionic hyperconjugation which stabilizes the anions CF2ClCCl2- (4), CF2ClCClF- (5) and CF3CCl2- (6) and would make reactions (2) (the second step) unfeasible in gas phase, but in solution reaction (2) may still easily occur for 4 and 5.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610020203
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  • 174
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    Studies on organophosphorus compounds XXXII. A molecular mechanics study of the hydrolytic reaction of alkylphosphonates and alkylphosphonyl chlorides (1989)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 2 (1989), S. 146-160 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The alkaline hydrolysis of several alkylphosphonates and alkylphosphonyl chlorides has been investigated by molecular mechanics calculations (MM2, 1985 version). The difference of the steric energies (ΔE) between tetracoordinate substrate and pentacoordinate transition state of phosphorus compounds represents the activation energy (ΔE≠) in hydrolysis. The change of ΔE for various alkyl groups relative to methyl group (ΔΔER) is suggested as a measure of the steric effect of substituents. Thus the correlation analysis involving log k and ΔΔER of the branched alkyl group gives good results and it is reasonable to anticipate that analogous treatment using ΔΔER for the straight chain alkyl group is not satisfactory owing to the minor contribution of steric effect of the latter. However, the multiple regression analysis of log k with ΔΔER and Taft's σ* provides very good results. As shown by us, for the hydrolytic reactions studied, the proposed ΔΔER is much better than Taft's Es and Charton's ν, the commonly used well-known steric parameters in the chemistry of carbon compounds.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610020207
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  • 175
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    Theoretical studies of the singlet and triplet potential energy surfaces of cyclobutanediyl (1989)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 2 (1989), S. 161-176 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Cyclobutanediyl (2) has been studied in both its singlet and triplet states by ab initio electronic structure theory. The triplet, which is the ground state of the molecule, exists in both C2h and C2v forms which interconvert via a Cs transition state. For the singlet, only a C2h form is found. It passes, via a Cs transition state, onto the C2v surface on which bicyclobutane (3) is the only minimum. The ring-flipping (inversion) process in 3 includes the singlet biradical as an intermediate, and involves a novel, non-least motion path similar to one previously proposed by Gassman. Semiclassical periodic orbit theory indicates that the various minima on both the singlet and triplet surfaces can interconvert via quantum mechanical tunneling.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610020208
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  • 176
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    Masthead (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal of Numerical Modelling: Electronic Networks, Devices and Fields 2 (1989) 
    Details
    ISSN: 0894-3370
    Keywords: Engineering ; Electrical and Electronics Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Electrical Engineering, Measurement and Control Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jnm.1660020101
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  • 177
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    Characterization of wire-grids for filters in circular waveguides at millimetre wavelengths (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal of Numerical Modelling: Electronic Networks, Devices and Fields 2 (1989), S. 1-15 
    Details
    ISSN: 0894-3370
    Keywords: Engineering ; Electrical and Electronics Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Electrical Engineering, Measurement and Control Technology
    Notes: In order to develop a new kind of filter that makes a compromise between quasi-optical and more traditional bandpass filtering techniques at millimetre wavelengths, a theoretical modelling of grids in oversize and monomodal waveguides is performed using a variational method.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jnm.1660020102
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  • 178
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    Fourier approach to semiconductor device modelling (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal of Numerical Modelling: Electronic Networks, Devices and Fields 2 (1989), S. 31-52 
    Details
    ISSN: 0894-3370
    Keywords: Engineering ; Electrical and Electronics Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Electrical Engineering, Measurement and Control Technology
    Notes: A novel procedure for the numerical modelling of current transport in semiconductor devices is presented. The method is based on high-order trigonometric expansions (Fourier series) of the solution. The expansion coefficients are calculated in a Galerkin-type algorithm. The method offers infinite-order accuracy regardless of the number of spatial dimensions of the model. Well-conditioning and diagonal dominance of the discrete equations render the numerical procedure stable and effective. Significant advantages are expected, particularly for the solution of strongly non-linear multidimensional device models. Properties of the algorithm are demonstrated on standard semiconductor devices.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jnm.1660020104
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  • 179
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    A multicompartment TLM model for solving first-order rate equations (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal of Numerical Modelling: Electronic Networks, Devices and Fields 2 (1989), S. 53-60 
    Details
    ISSN: 0894-3370
    Keywords: Engineering ; Electrical and Electronics Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Electrical Engineering, Measurement and Control Technology
    Notes: This paper introduces a simple model for solving a system of first-order rate equations using the TLM numerical method. A general algorithm is developed by setting up a matrix of discrete compartments. The rate constants provide the linkage between each compartment and the neighbouring ones. The method is demonstrated by some examples in which saturation conditions are considered. The TLM solution is compared with analytical solutions and the Rung-Kutta method of solving differential equations.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jnm.1660020105
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  • 180
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    An application of dyadics to the analysis of power transformers (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal of Numerical Modelling: Electronic Networks, Devices and Fields 2 (1989), S. 75-80 
    Details
    ISSN: 0894-3370
    Keywords: Engineering ; Electrical and Electronics Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Electrical Engineering, Measurement and Control Technology
    Notes: A simulation of power transformers following switching operations is presented in which each core section is represented by a non-linear inductance, the differential inductance being determined from the flux density in that section of the core. In analysing the resultant circuit model for the transformer it is shown that the circuit equations have dyadic properties which can be used to give a more efficient numerical solution.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jnm.1660020203
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  • 181
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    Investigation on the power-handling capacity of a class of E-plane millimetre-wave filters using finite element modelling (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal of Numerical Modelling: Electronic Networks, Devices and Fields 2 (1989), S. 93-102 
    Details
    ISSN: 0894-3370
    Keywords: Engineering ; Electrical and Electronics Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Electrical Engineering, Measurement and Control Technology
    Notes: An approach, based on the finite element method (FEM), is used for evaluating the electromagnetic field distribution in a class of E-plane metal insert filters, operating in the Ka-band. Artificial boundary conditions are inserted directly in a functional, enabling a solution of the scalar wave equation by finite element method.The scattering parameters of the filter, the electromagnetic field and, therefore, the current distributions on the thin metal inserts are computed. Then, the power dissipated in the metallic septa, which is one of the major limitations for the maximum CW-power that can be handled by these types of filter, is evaluated using a perturbational approach. Finally, the maximum field intensity is determined, allowing an estimate of the maximum peak power that these structures can handle.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jnm.1660020205
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  • 182
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    Multigrid TLM for diffusion problems (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal of Numerical Modelling: Electronic Networks, Devices and Fields 2 (1989), S. 103-111 
    Details
    ISSN: 0894-3370
    Keywords: Engineering ; Electrical and Electronics Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Electrical Engineering, Measurement and Control Technology
    Notes: The multigrid technique, which is mainly used in the finite difference method, is applied to the TLM (transmission-line matrix or modeling) procedure. In the multigrid TLM, the field region is covered with sets of regular transmission-line matrices of different mesh sizes. The finer grid pattern, which overlaps the coarser grid, fills the region with high field gradients. Data obtained in the coarser grid are transferred to the finer grid through an interpolation process and used as boundary conditions for the latter. The finer grid data are then transferred back to the coarser one, thus improving the coarse grid values. The method is applied to several diffusion problems and significant improvements in accuracy and efficiency are shown.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jnm.1660020206
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  • 183
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    Numerical modelling - A fast-growing field (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal of Numerical Modelling: Electronic Networks, Devices and Fields 2 (1989), S. 115-115 
    Details
    ISSN: 0894-3370
    Keywords: Engineering ; Electrical and Electronics Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Electrical Engineering, Measurement and Control Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jnm.1660020302
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  • 184
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    Weighted Gaussian quadratures for singular and near -singular integrands (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal of Numerical Modelling: Electronic Networks, Devices and Fields 2 (1989), S. 131-142 
    Details
    ISSN: 0894-3370
    Keywords: Engineering ; Electrical and Electronics Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Electrical Engineering, Measurement and Control Technology
    Notes: Numerical quadratures encountered in solving integral equations and in finite element analysis often involve singular integrands, or integrands with very rapid local variation whose numerical stability resembles that of singularities. It is shown that specialized quadrature formulae of Gauss-Christoffel type can be generated for such integrands, using a recursive procedure based on the properties of the underlying orthogonal polynomials. Quadrature formulae of moderately high degree can be computed rapidly enough to allow them to be constructed as needed. An algorithm for generating quadrature formulae is given in detail. Singular or near -singular functions encountered in finite element analysis typically require three -point or four -point quadratures; such formulae are readily obtained, to seven -figure accuracy, in computing times short enough to regard the formulae as disposable and not worth preserving in tables.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jnm.1660020304
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  • 185
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    Calls for papers (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal of Numerical Modelling: Electronic Networks, Devices and Fields 2 (1989), S. 187-188 
    Details
    ISSN: 0894-3370
    Keywords: Engineering ; Electrical and Electronics Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Electrical Engineering, Measurement and Control Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jnm.1660020307
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  • 186
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    From Huygens to Johns - 300 years of Huygens's principle (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal of Numerical Modelling: Electronic Networks, Devices and Fields 2 (1989), S. 189-190 
    Details
    ISSN: 0894-3370
    Keywords: Engineering ; Electrical and Electronics Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Electrical Engineering, Measurement and Control Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jnm.1660020402
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  • 187
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    The 3D transmission-line matrix method: Theory and comparison of the processesInvited Paper. (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal of Numerical Modelling: Electronic Networks, Devices and Fields 2 (1989), S. 191-201 
    Details
    ISSN: 0894-3370
    Keywords: Engineering ; Electrical and Electronics Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Electrical Engineering, Measurement and Control Technology
    Notes: This paper presents an overview of the 3D transmission-line matrix method of analysis, describing the various nodes which are available to date: expanded node, asymmetrical condensed node, symmetrical condensed node. The most general scattering matrices of these nodes are given. The various techniques used to implement irregularly graded meshes are also described. A comparison of all the processes applied to the same structure is made. Conclusions on their use are then discussed.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jnm.1660020403
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  • 188
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    The discrete time domain Green's function or Johns matrix  -  A new powerful concept in transmission line modelling (TLM)Invited Paper. (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal of Numerical Modelling: Electronic Networks, Devices and Fields 2 (1989), S. 215-225 
    Details
    ISSN: 0894-3370
    Keywords: Engineering ; Electrical and Electronics Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Electrical Engineering, Measurement and Control Technology
    Notes: A new TLM-based concept analogous to the Green's function approach in classical electromagnetic theory is presented. It employs the procedure known as time domain diakoptics. The response of a TLM mesh to a unit impulse excitation at selected input points is interpreted as a discrete Green's function in the time domain, and the term ‘Johns matrix’ is proposed for this characteristic response. As in classical theory, the response of the mesh to an arbitrary excitation is found by convolving the excitation with its Johns matrix. This concept extends the generalized scattering parameter concept into the time dimension, opens unprecedented possibilities for partioning time domain problems at the field level, and permits large-scale preprocessing of substructures for computer-aided design. It also represents and elegant way of modelling broadband absorbing boundary conditions, imperfectly conducting walls and general frequency dispersive boundaries in the time domain.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jnm.1660020405
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  • 189
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    Call for papers (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal of Numerical Modelling: Electronic Networks, Devices and Fields 2 (1989), S. 279-279 
    Details
    ISSN: 0894-3370
    Keywords: Engineering ; Electrical and Electronics Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Electrical Engineering, Measurement and Control Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jnm.1660020410
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  • 190
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    Transmission-line modelling of semiconductor lasers: The transmission-line laser model (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal of Numerical Modelling: Electronic Networks, Devices and Fields 2 (1989), S. 249-265 
    Details
    ISSN: 0894-3370
    Keywords: Engineering ; Electrical and Electronics Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Electrical Engineering, Measurement and Control Technology
    Notes: The application of the transmission-line modelling technique to the design of semiconductor lasers and optical systems is reviewed. Generalized scattering matrices are developed to allow the technique to be applied to novel devices and systems.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jnm.1660020408
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  • 191
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    Announcement (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal of Numerical Modelling: Electronic Networks, Devices and Fields 2 (1989), S. 280-280 
    Details
    ISSN: 0894-3370
    Keywords: Engineering ; Electrical and Electronics Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Electrical Engineering, Measurement and Control Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jnm.1660020411
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  • 192
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    Non-linear stochastic response of marine vehicles (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 27 (1989), S. 169-183 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The dynamic behaviour of marine vehicles in extreme sea states is a matter of great concern following some recent and dramatic mishaps. The complex problem of its prediction can be approached from the study, yet of broader scope, of non-linear dynamic systems subjected to stochastic excitations. However, a general non-linear stochastic dynamic theory is not yet available.A new technique, the so-called linearize-and-match method, for predicting the response statistics of non-linear systems, is presented. Essentially, the technique involves the construction of an infinite series of linear systems aimed at the prediction of the response statistical moments of a given order.The linear systems are successively defined by linearizing the original, non-linear system and matching the Volterra functional model response statistics to the desired order. The linear system for predicting second order statistics is shown to coincide with the one obtained using the method of equivalent linearization.Response probability distributions can be constructed from the knowledge of such statistics. Particular attention is devoted to the distribution of maximum entropy and its justification in such underdetermined moment problems.Finally, applications to the roll motion of ships serve to exemplify as well as to assess the accuracy and the versatility of the overall method. Response distributions of maxima so predicted compare very well with digital simulation estimates.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620270114
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  • 193
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    F.E. solution of a vertically averaged model for regional land subsidence (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 27 (1989), S. 215-230 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: In this paper a mathematical model is presented, based on the application of an averaging technique, in which the equations governing the behaviour of saturated porous media are integrated (averaged) over the smallest dimension of the domain of the problem (thickness). This results in a two dimensional model, in which the three dimensional nature of the problem is accounted for. In fact, the solution is sought in terms of the mean values over the thickness of the field variables and of the transverse displacement components. For the solution of the resulting governing equations a partitioned procedure is employed, which improves the efficiency of the method. The proposed model is very useful in solving problems in which the spatial nature prevents the applications of two dimensional models.Examples are presented, which illustrate the validity of this approach.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620270117
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  • 194
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    Some recent developments in numerical modelling of fracture toughness in brittle matrix composites (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 27 (1989), S. 233-255 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Finite element analysis was used to study the fracture toughening of a ceramic by a stress induced dilatant transformation of second phase particles. The finite element method was based on a continuum theory which modelled the composite as subcritical material. Transient crack growth was simulated in the finite element mesh by a nodal release technique. The crack's remote tensile opening load was adjusted to maintain the near-tip energy release rate at the level necessary for crack advance. The transformation zone surrounding the crack developed as the crack propagated through the composite. Resistance curves were computed from the analysis; and the results show that during crack advance maximum toughness is achieved before a steady state is reached.The toughening effect of a crack-bridging ductile phase in a brittle material may be predicted if ligament deformation is characterized. A plastically deforming ligament constrained by surrounding elastic matrix material is modelled using finite elements and the relevant toughness enhancement information extracted. Comparison is made to model experiments as well as to toughness measured for technologically important materials. The results suggest that debonding along the interface between the ligament and the matrix may enhance the toughening effect of a ductile phase.
    Additional Material: 21 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620270203
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  • 195
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    Fatigue life estimation of graphite/epoxy laminates under consideration of delamination growth (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 27 (1989), S. 323-341 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A closed form approach to the assessment of the fatigue life of graphite/epoxy laminates under cyclic tension-compression loading has been developed. The model is mechanistic and uses cyclic energy release rates for prediction of delamination growth and of critical delamination sizes which induce buckling and the final failure of the laminates. Tests performed with graphite/epoxy specimens of stacking order [0n, φm]s with severed central plies [φ], and of stacking order [02, +45, 02, -45, 0, 90]s with a central unloaded hole, indicate good correlation between estimated values and observed delamination growth, critical buckling strength of separated plies and load cycles to failure.
    Additional Material: 16 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620270208
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  • 196
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    Analysis of viscoelastic structural elements in the frequency domain (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 27 (1989), S. 429-436 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The paper presents a formulation in the frequency domain for the viscoelastic material behaviour of structural elements. This approach is equally valid for deterministic forces, but also in the case of probabilistic descriptions of those forces. The method takes advantage of readily available experimental data and shows how to introduce them in e.g. finite element formulations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620270213
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  • 197
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    Conference diary (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 27 (1989), S. 449-452 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620270215
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  • 198
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    A dual adaptive procedure for the automatic determination of iteration parameters for Chebyshev acceleration (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 27 (1989), S. 483-499 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Chebyshev acceleration for a symmetrizable basic iterative method u(n+1) = Gu(n) + k; requires estimates of the extreme eigenvalues m(G) and M(G) of the iteration matrix G. Adaptive procedures are often used in order to obtain good estimates for m(G) and M(G). Some existing adaptive procedures are able to give an estimate of either m(G) or M(G) but not both on any given iteration. In this paper we present an adaptive procedure which can estimate both m(G) and M(G) at the same time and which has other useful properties. Numerical results are given which show the new procedure usually requires fewer iterations than previous procedures.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620270305
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  • 199
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    Experience with the conjugate gradient method for stress analysis on a data parallel supercomputer (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 27 (1989), S. 523-546 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The storage requirements and performance consequences of a few different data parallel implementations of the finite element method for domains discretized by three-dimensional brick elements are reviewed. Letting a processor represent a nodal point per unassembled finite element yields a concurrency that may be one to two orders of magnitude higher for common elements than if a processor represents an unassembled finite element. The former representation also allows for higher order elements with a limited amount of storage per processor. A totally parallel stiffness matrix generation algorithm is presented. The equilibrium equations are solved by a conjugate gradient method with diagonal scaling. The results from several simulations designed to show the dependence of the number of iterations to convergence upon the Poisson ratio, the finite element discretization and the element order are reported. The domain was discretized by three-dimensional Lagrange elements in all cases. The number of iterations to convergence increases with the Poisson ratio. Increasing the number of elements in one special dimension increases the number of iterations to convergence, linearly. Increasing the element order p in one spatial dimension increases the number of iterations to convergence as pα, where α is 1·4-1·5 for the model problems.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620270307
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  • 200
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    On an SSOR matrix relationship and its consequences (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 27 (1989), S. 559-570 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A matrix relationship connecting the Jacobi and the Symmetric Successive Overrelaxation (SSOR) matrices associated with a k-cyclic consistently ordered matrix A is presented. Next the equivalence of the SSOR method and a certain monoparametric k-step one for the solution of the linear algebraic system Ax = b is established. The aforementioned equivalence can be exploited to derive regions of convergence, optimum parameters involved, etc. of the two iterative methods above. This is done by studying the simplest of the two methods that is the monoparametric k-step one. To show how the idea works the case k = 2 is very briefly discussed.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620270309
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