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  • 1975-1979  (393)
  • 1970-1974
  • 1976  (393)
  • Engineering General  (143)
  • Atomic, Molecular and Optical Physics  (110)
  • Physical Chemistry  (85)
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  • 1975-1979  (393)
  • 1970-1974
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  • 101
    Electronic Resource
    Electronic Resource
    Time reversal and spin-adapted wave-functions (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 1083-1085 
    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.560100622
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  • 102
    Electronic Resource
    Electronic Resource
    Gaussian-type bases for the calculation of the interaction energy between neon atoms (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 545-550 
    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.560100315
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  • 103
    Electronic Resource
    Electronic Resource
    Quantum theory of the chemical bond. Author: H. F. Hameka. Published by: Hafner Press, New York and London, 1975 (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 553-553 
    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.560100318
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  • 104
    Electronic Resource
    Electronic Resource
    Ab initioLCAO-MO-SCF Calculation of chlorpromazine and promazinePresented at the International Symposium on Quantum Biology and Quantum Pharmacology, Sanibel Island, Florida, January 1975. (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 569-580 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio LCAO-MO-SCF Gaussian basis function calculations have been performed for chlorpromazine and promazine. By prescreening for the size of the integrals before calculation, it was only necessary to calculate 12 million out of the possible 38.5 million integrals for chlorpromazine. By a novel procedure of processing the integral tapes for the SCF it was possible to cut down significantly on the amount of time for the SCF. The SCF calculations converged smoothly for both promazine and chlorpromazine. There is a sizeable energy gap between the energy of the highest occupied molecular orbitals in these molecules (which is of the order of -0.3 a.u.) and the lowest unoccupied molecular orbital (which is of the order of + 0.15 a.u.). The gross atomic populations of chlorpromazine and promazine resemble each other and differ only somewhat on the carbon atom to which the substituent is attached and the carbons and their hydrogens adjacent to it.
    Additional Material: 10 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100403
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  • 105
    Electronic Resource
    Electronic Resource
    A finite-difference approach to the electron correlation problem (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 643-658 
    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 variant of the transcorrelated method of Boys and Handy employing finite differences is presented. It is based upon the following two properties of the transcorrelated Hamiltonian operator C-1HC: (1) C-1HC possesses an energy eigenvalue spectrum which is identical to that associated with H itself; and (2) if \documentclass{article}\pagestyle{empty}\begin{document}$$ C \equiv \begin{array}{*{20}c} \pi & {e^{r_{ij} /2} } \\ {i 〉 j} & {} \\ \end{array} $$\end{document} then C-1HC is free of the singularities of H at the points where the interelectron separation rij is zero. A bivariational principle for approximating the eigenvalues and the left and right eigenfunctions of C-1HC is introduced and the resulting set of coupled integro-differential equations are solved in finite-difference form by means of a coupled self-consistent field, Newton Raphson algorithm. As a preliminary test of the method, a calculation of the ground-state energy of the helium atom is presented.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100408
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  • 106
    Electronic Resource
    Electronic Resource
    On the applicability of the selected valence electron split-shell method to ionic molecules (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 715-715 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100413
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  • 107
    Electronic Resource
    Electronic Resource
    Best optimized one-electron wave-functions. III. Direct examination of optimization effectiveness (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 739-742 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The effectiveness of the recently developed method for optimization of one-electron wave-functions is directly examined by means of a simple procedure. By means of the same procedure the dependence of electron correlation on the nuclear charge and on the number of electrons is also investigated.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100504
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  • 108
    Electronic Resource
    Electronic Resource
    Announcements (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 381-381 
    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.560100215
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  • 109
    Electronic Resource
    Electronic Resource
    Relativistic molecular spinors by generalized multiple scattering theory (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 393-412 
    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 molecular one-electron Dirac equation is derived by variation of a total energy density functional, whereby the one-electron energies are ascribed a physical meaning. The multiple scattering formalism for molecular systems is relativistically generalized for the determination of molecular four-component spinors. Optimal spinors and one-electron energies for a finite basis set are derived by variation of a functional. The form of the secular equation is very similar to the nonrelativistic form. Using scattering theory, the quantities appearing in the secular equation are interpreted.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100303
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  • 110
    Electronic Resource
    Electronic Resource
    Comparative study of unconventional 1s basis functions for the 1Σg+ ground state of H2 and He2++ (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 439-454 
    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 investigated various nonstandard 1s basis functions (generalized Slater-Gaussian, ellipsoidal Gaussian, floating spherical and ellipsoidal Gaussian, rational function, Hulthén approximation, two-Slater-type orbital, generalized Guillemin-Zener function, and various noninteger-n elliptical orbitals) for approximating the 1Σg+ ground state of H2 and He2++. A CI trial wave-function including Σg-type MO's is adopted and molecular integrals are evaluated numerically. The energy improvement on the 1s STO is small except for noninteger-n orbitals which closely approach the “SCF limit”.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100307
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  • 111
    Electronic Resource
    Electronic Resource
    Reflections on the scientific career of Jeremy MusherPresented by Jerome M. Schulman at the Ninth Annual Symposium on Quantum Chemistry, Atomic and Molecular Physics, held at Yeshiva University, March 13, 1975, in honor and memory of Jeremy Musher. (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 1-3 
    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.560100102
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  • 112
    Electronic Resource
    Electronic Resource
    The relationship between the Rayleigh-Schrödinger and asymptotic perturbation theories of intermolecular forces (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 71-86 
    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 relation of the straightforward Rayleigh-Schrödinger perturbation theory for the interaction of two atoms to the asymptotic exchange theory is described. The one-electron case of a hydrogen atom perturbed by a nucleus is examined in detail. It is shown that the asymptotic theory contains an infinite summation of terms in the Rayleigh-Schrödinger series. The nature of the branching between states and its implications for convergence is elucidated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100107
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  • 113
    Electronic Resource
    Electronic Resource
    Convergence behavior of some multiconfiguration methods (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 123-134 
    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 optimization scheme of the “multiconfiguration method based on the generalized Brillouin theorem” (MCGBT) has been analysed and found to converge quadratically. Its rate of convergence has been compared with that of other optimization methods such as the first-order Rayleigh-Schrödinger perturbation, the steepest descent, the single vector diagonalization, the Newton-Raphson, and the conventional SCF method. The convergence of the MCGBT scheme has been found to be superior to the convergence of the above mentioned schemes.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100110
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  • 114
    Electronic Resource
    Electronic Resource
    Direct minimization of the energy by simultaneous variation of parameters in nonorthogonal basis functions. I. Method (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 163-174 
    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 direct method to optimize parameters in nonorthogonal basis orbitals is discussed. The partial derivatives of the energy of the state of interest, not necessarily the ground state, with respect to the orbital parameters are calculated analytically. The required cofactors up to third order of the overlap matrices over spin-space orbitals in pairs of Slater determinants are calculated by biorthogonalization. All parameters are varied simultaneiously in the direction of the negative gradient (steepest descent). A search logic with dynamically adjusted step-size is shown, in the example of the minimum basis Ne ground state, to find the energy minimum in an efficient manner.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100114
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  • 115
    Electronic Resource
    Electronic Resource
    Announcements (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 187-189 
    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.560100118
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  • 116
    Electronic Resource
    Electronic Resource
    First-Order perturbation treatment of the short-range repulsion in a system of many closed-shell atoms or molecules (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 281-297 
    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: Assuming a determinantal form for the wave-functions of free molecules, explicit formula for the first-order interaction energy of many closed-shell molecules has been derived. Provided that the determinants describing the free molecules are constructed from the Hartree-Fock orbitals, the two-, three-, and four-body effects predicted by the first-order perturbation theory are closely related to those which one obtains in the framework of the Löwdin LCAO MO-type approach. The results are illustrated by numerical calculations for the system of three ground-state helium atoms.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100208
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  • 117
    Electronic Resource
    Electronic Resource
    Valence-Electron theory using the thomas-fermi-dirac model: Application to the K atom and the K- ion (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 341-358 
    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 proposed to calculate electronic structure of atoms and molecules by combining the Thomas-Fermi-Dirac (TFD) theory and a correct quantum mechanical treatment. The potential generated from the TFD treatment of the positively charged cores contains no adjustable parameters and requires no modification for proper asymptotic behavior. To take the exclusion principle into account, the valence electron wave-function is constructed from the n + 1st, n + 2nd, etc. solutions to the one-electron Schrödinger equation using the core potential, where n is the number of core electrons. For the potassium atom, the simple calculations give excellent agreement with experiment for ionization potential, transition frequencies and intensities, magnetic susceptibility, and electric polarizability. From a two-electron configuration interaction wave-function for K-, a value for the electron affinity of K is obtained which agrees with experimental values.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100212
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  • 118
    Electronic Resource
    Electronic Resource
    Masthead (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976) 
    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.560100301
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  • 119
    Electronic Resource
    Electronic Resource
    Perturbation theory with an approximate perturbation: The effect of charge overlap on interatomic interactions (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 419-428 
    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 evaluation of interatomic interactions at large separations (R) typically involves neglecting electron exchange, treating the Coulomb interaction between atoms as a perturbation, neglecting third- and higher-order energy contributions, and approximating the Coulomb interaction by a short expansion in spherical harmonics and, usually, powers of R-1. This last approximation, using an approximate perturbing Hamiltonian to evaluate a second-order perturbed energy, is examined here; error bounds and a simple correction are introduced. Three illustrative applications to the H—H+ interaction are given: the error incurred by truncating the spherical-harmonic expansion is bounded, the R-1 expansion is corrected for the overlap of the “atomic” charge distributions, and the R-1 expansion is analyzed to see why it works as well as it does.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100305
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  • 120
    Electronic Resource
    Electronic Resource
    Spin-free quantum chemistry. XVII. The Hückel-Hubbard theory and the Woodward-Hoffmann rulesPresented at the 1975 Sanibel Symposium. The previous paper in the series is Int. J. Quantum Chemistry 9, 171 (1975). (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 511-524 
    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: We have developed a many-body version of Woodward-Hoffmann theory which is capable of rapid computation of π-electronic surfaces. This theory, called the Hückel-Hubbard theory, employs Hückel parameters as reaction coordinates and the Hubbard parameter for electron repulsion. We apply it to the cis-trans isomerization of ethylene and to several pericyclic reactions.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100312
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  • 121
    Electronic Resource
    Electronic Resource
    From theoretical physics to biology. Proceedings of the Third International Conference ‘From Theoretical Physics to Biology’, Versailles, June 1971. Edited by: M. Marois, Paris. Published by: S. Karger AG, Basel, 1973. Price: $43.00. (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 551-552 
    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.560100316
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  • 122
    Electronic Resource
    Electronic Resource
    Masthead (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976) 
    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.560100401
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  • 123
    Electronic Resource
    Electronic Resource
    Calculation of j and jm symbols for arbitrary compact groups. II. An alternate procedure for angular momentum (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 599-613 
    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 various orthogonality and sum rules which the 6j and 3jm symbols satisfy are sufficient to obtain the algebraic formulas for these symbols for SO3 ⊃ SO2. Character theory enters in that the j's and m's occurring in the various sums are given by the triangle rule \documentclass{article}\pagestyle{empty}\begin{document}$$ j_1 \times j_2 = \left| {j_1 - j_2 } \right| \oplus \ldots \oplus \left( {j_1 + j_2 } \right) $$\end{document} together with information on the symmetrized product and the branching, SO3 ⊃ SO2, \documentclass{article}\pagestyle{empty}\begin{document}$$ j \to \left( { - j} \right) \oplus \ldots \oplus \left( j \right) $$\end{document} The resulting calculation is somewhat simpler, algebraically speaking, than previous calculations and has the pedagogical advantage that only the concept of an irreducible representation of a group is required, instead of the more elaborate concept of ladder operators.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100405
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  • 124
    Electronic Resource
    Electronic Resource
    Spin-Orbit coupling in aromatic hydrocarbons: A semiempirical evaluation of the radiative lifetimes of naphtalene and anthracene (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 659-668 
    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: Singlet-triplet spin-orbit matrix elements, which govern the lowest 3B1u ← 1Ag transition in typical aromatic molecules like naphtalene and anthracene, are calculated with INDO molecular orbitals and the conventional spin-orbit one-electron hamiltonian. The correct order of magnitude of the triplet radiative lifetimes is obtained for the two molecules, when INDO MO coefficients are referred to a symmetrically orthogonalized basis. The possibility of using the semiempirical Hamiltonian is explored using ab initio wave-functions for a few test cases. Reasonably accurate doublet-doublet and singlet-triplet matrix elements have been computed.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100409
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  • 125
    Electronic Resource
    Electronic Resource
    Group theoretical classification of states of a molecular system at definite states of its constituent parts (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 699-714 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method is developed for determining the allowed states of a many-particle system at definite states of the subsystems (impurity ion complexes in crystals, nucleon clusters in nuclei, polyatomic molecules). The advantage of the method proposed here over those previously developed is that the present one is independent of the number of particles in the subsystems. Depending on the value of spin Sa the subsystems are considered either as bosons or fermions. The representation character expression whose expansion gives all the terms 2s+1Γ(α) with a definite value of total spin of the system is written as the product of permutation and orbital factors. The orbital factor is defined in terms of characters of the local point group representations. Some alternative ways of calculating the permutation factor are discussed: a) with the use of tables of reduction of the unitary transformation group U2Sa+1 in a three-dimensional rotation group; b) through the plethysm coefficients; and c) in terms of 3nj-symbols of three-dimensional rotation group. Some examples of application of the method to various systems are presented.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100412
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  • 126
    Electronic Resource
    Electronic Resource
    Best optimized one-electron wave-functions. II. Isoelectronic series of Li, Be, B, and C (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 733-737 
    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 study of selected electronic properties for isoelectronic series of Li, Be, B, and C has been presented. The study is based on the recently developed procedure of optimization of atomic spin-orbitals.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100503
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  • 127
    Electronic Resource
    Electronic Resource
    Theory of the infrared spectra of the hydrogen bond in molecular crystals (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 747-760 
    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: A general model for the vibrational interactions of the hydrogen bonds in molecular crystals is presented. The energy and the intensity distributions of the IR spectra of the 1-methylthymine and uracil crystals are correctly reproduced.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100506
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  • 128
    Electronic Resource
    Electronic Resource
    Many-electron theory in the Waller-Hartree spin-free method (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 791-797 
    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 many-electron theory is developed for the determination of pure spin state wave-functions and energies to avoid the difficulties in doing integration. The Waller-Hartree pure spin state wave-functions are very convenient for this purpose. The required explicit formulas for the values of the Waller-Hartree wave-functions Y(S, M) and HY(S, M) at some physical points are produced, where local orthonormal orbitals are used to simplify the calculation of HY(S, M). A method for the construction of these orbitals is given, and a transformation formula is also given to show the interchangability between the local energy expression and the conventional expectation energy integral.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100510
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    Combined CI-HY studies of atomic states. IV. The four lowest 1S and four lowest 1P states of He and the lowest 1S and 1P states of H-1 (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 853-866 
    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: Combined CI-HY method calculations are reported for the ground and first three excited S states of He with an error on the order of 10-7 a.u. within the same 120-term basis. For He 1P, the four lowest states are obtained with an error ≤2 × 10-6 a.u. within the same 102-term basis. H-1 S and 1P states are also treated by the same CI-HY technique. The utility of an spd Slater-type orbital, rijv, v = 0, 1 basis is investigated, with indications that it might be an excellent basis for states of first row atoms.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100514
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  • 130
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    Energy bands of sp-hybrid crystals in the many-neighbor approximation (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 867-872 
    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 many-neighbor approximation (MNA) is a molecular orbital approach in which the nth nearest-neighbor interaction is written in terms of the nth power of the next-nearest-neighbor (NNN) interaction parameter ρ(〈1). By adopting such an approach, an examination is made of the effect of the MN interactions on the crossed-band structure of sp-hybrid crystals. The results obtained show that the MN interactions cause the two allowed bands to expand, with increasing ρ, at the expense of the band gap. The significance of this gap reduction for Shockley surface states is briefly discussed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100515
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  • 131
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    Calculation of intermolecular interactions within the PCILO framework (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 909-916 
    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 PCILO method was used to calculate the intermolecular interaction of London-van der Waals type, hydrogen bonding type, and charge transfer type interactions, respectively. The stabilization energies of the calculated supermolecules are: 0.85 kcal · mole-1 for the nonane dimer,4.15 kcal · mole-1 for the water dimer, and3.60 kcal · mole-1 for the butene-2-cis-Li+ complex.The analysis of the individual contributions of the energy reflects well the mechanism of the intermolecular interaction.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100519
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  • 132
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    Generating functions for oscillator matrix elements (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 951-954 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two general harmonic oscillator elements \documentclass{article}\pagestyle{empty}\begin{document}$$ \left\langle m \right|\hat x^s \hat p\left| n \right\rangle $$\end{document} and \documentclass{article}\pagestyle{empty}\begin{document}$$ \left\langle m \right|\exp \left[ { - \alpha \left( {\hbar /m*\omega } \right)\hat x^2 } \right]\exp \left( {\beta \hat x} \right)\left| n \right\rangle $$\end{document} are derived by a generating function method using operator techniques which contain practically all one- and two-centre integrals with equal frequencies of chemical physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100604
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  • 133
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    On the hypervirial theorem and the scaling problem (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 975-983 
    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 wave-functions obtained by a limited number of off-diagonal hypervirial relations are often out of scale. Optimum scaling of these functions so as to satisfy the virial theorem gives highly improved wave-functions and expectation values. The harmonic oscillator problem is treated as an example.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560100608
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  • 134
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    Molecular orbital interpretation of isomer shifts and quadrupole splitting of the mössbauer γ-line in the compounds of Antimony and Tin (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 993-1005 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electronic parameters in the Mössbauer spectroscopy, electric field gradient (EFG), and change in the charge density at the nucleus site Δψ2(0) are evaluated on the basis of the CNDO/II method for various compounds of antimony and tin and compared with experimental data. The correlation between the isomer shift adn the quadrupole splitting with these electronic parameters is used to evaluate δR/R and Q and compared with the results of other workers. Different methods for the theoretical interpretation of the Mössbauer parameters are discussed. It was found that Molecular Orbital (MO) methods give quite reliable results for antimony and tin compounds and can be used for elucidating the bonding mechanism in these compounds.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100610
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  • 135
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    A study of Löwdin's criterion for completeness of basis sets (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 1049-1056 
    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: Löwdin has formulated a useful criterion for testing the completeness of an expansion basis set. From this criterion one may obtain an incompleteness coefficient for a truncated (finite) basis set. We have investigated the significance of this incompleteness coefficient for some of the basis sets we have used in our recent calculations of bounds to quantum mechanical properties. The similarity of the convergence properties between our bounds and the incompleteness coefficient suggests that Löwdin's criterion is likely to be useful in practice.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100615
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  • 136
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    Electronic energies of the hydrogen molecule D′∏u and B″ Σu+ states (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 1071-1073 
    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: Calculations of the electronic energies and wave-functions for the hydrogen molecule D'∏u and B″Σu+ states have been carried out at the estimated curve crossing distance of 1,5307 atomic units. The results show good agreement with previous calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100618
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  • 137
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    Announcements (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 1089-1090 
    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.560100624
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  • 138
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    Masthead (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976) 
    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.560100201
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  • 139
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    The use of partitioning technique in the solution of operator equations for ionizations and excitations (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 233-247 
    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 inhomogeneous operator equation is associated with the equations of motion for ionization- and excitation operators. The partitioning technique is applied to solve the equation. Formal expressions for the ionization- and excitation operators are obtained and examples of approximations to these are given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100205
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  • 140
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    Exclusion principle and the symmetry adapted wave-functions (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 299-305 
    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-functions of various spin-dependent and spin-free methods are examined from the point of view of the requirements of the exclusion principle and the spin projection. It is shown that the “two-rowed” or “two-columned” requirements of the standard Young tableaux are necessary but not sufficient to replace the “antisymmetry” requirement of a wave-function and to be regarded as exclusion principle. The symmetry adapted wave-functions which are constructed from the matric basis ers[λ] may not satisfy the exclusion principle and, hence, their usages are open to question. The appropriate symmetry adapted wave-functions which satisfied the exclusion principle are given for any pure spin state. We have also shown that the structure operators NirPir for bond functions are spin projectors in the Waller-Hartree double-antisymmetrized space only, and should not be used in the Hartree product space. Furthermore, if the corresponding matric operators PirNirPir are used in the Hartree product space, then the wave-functions thus constructed may not be antisymmetric with respect to the permutations of indistinguishable electrons.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100209
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  • 141
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    Light absorption at high intensities. Comparison of quantum theory and semi-classical results (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 359-377 
    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 error in the author's previous treatment of the interaction of an absorber with high intensity light is noted. The correct development of Mower is applied to determine the amplitude of the initial state of the radiation-matter system. Comparison of the quantum theory solution for a damped absorber exposed to a square light pulse with the results of semiclassical theories based on the undamped optical Bloch equations is effected by determining the effective in- and out-of-phase components of the transition dipole response.In general, the out-of-phase (or absorptive) part of the transition dipole is zero at the outset and strongly time-dependent at short times, evolving to a steady-state value at longer times. For resonance radiation the system exhibits either overdamped irreversible decay or underdamped oscillations, depending upon the relative magnitudes of the incident light intensity and the radiative damping rate. Specific results are presented for a variety of limiting values of the physical parameters, including light intensity, damping rate, and amount of off-resonance.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100213
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  • 142
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    Singlet and triplet excited state electric dipole polarizabilities of conjugated hydrocarbons (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 429-437 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: First excited singlet and triplet electric dipole polarizabilities are reported. The π polarizability is calculated by means of a modified Rayleigh-Schrödinger perturbation theory and an SCF-LCAO basis. The σ contribution is included by an additive scheme. The polarization of the σ electrons is partially accounted for through an empirical correction. Results compare satisfactorily with a configuration interaction perturbation calculation.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100306
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  • 143
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    Matrix elements for an approximate ab initio π-electron theory (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 473-493 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This work involves the derivation of approximate forms for the matrix elements of an ab initio π-electron molecular orbital theory. The result may be described as a complete neglect of differential overlap mathematical formalism plus σ-π exchange. The basis set of π atomic functions for these derivations is a set of approximate Löwdin orthogonalized atomic orbitals (LOAO's) produced by successive pairwise orthogonalization. Using these functions, we derive approximate equations for the one-electron integrals of molecular orbital theory, αμLOAO and βμνLOAO, which, for the first time, show the effects of overlap-coupling in a molecule. Many new methods of approximation enter the theory. There are approximate equations for π-electron, nuclear attraction potentials and for π-electron, σ-core repulsion potentials, all approximations are compared to more accurate calculations where possible. A mechanism is also included for testing the effects of σ-charge shifts upon the results of the π-electron calculations.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100310
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  • 144
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    Similarity in the pattern per atom-pair in benzene of contributions to total energy or total overlap populationsWorkshop Note, Quantum Biology Session, International Symposium Quantum Biology and Quantum Pharmacology, Sanibel Island, Florida, January 1975. (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 543-544 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100314
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  • 145
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    Drug-Receptor and Drug-Enzyme Interactions: A Basic Approach (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 555-557 
    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.560100319
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  • 146
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    Calculation of j and jm symbols for arbitrary compact groups. I. Methodology (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 581-598 
    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 systematic method is established for computing the coupling coefficients associated with arbitrary compact groups using only the general properties of the coefficients and the specific character theory of the relevant groups. The basic character theory is first outlined. Then a primitive set of 6j symbols is defined and their computation sketched with careful attention being given to matters of phase fixing. A recursive method is developed for calculating arbitrary 6j symbols using the primitive set. Finally, a primitive set of 3jm factors is set up and then the general 3jm factors computed recursively.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100404
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  • 147
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    The simulated ab initio molecular orbital technique. VI. Open-shell radicals in the spin restricted formalism (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 629-642 
    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 simulated ab initio molecular orbital (SAMO) method previously applied to RHF closed-shell and UHF open-shell situations has been applied to open-shell radicals, such as the butyl radical and the pentyl radical, within the RHF open-shell framework. The open-shell Hartree-Fock theory is developed such that a rapidly convergent iterative method for evaluating the SAMO wave-function can be employed. Results closely parallel those for the same systems using the UHF method and are of comparable accuracy to SAMO closed-shell results.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100407
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  • 148
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    Announcements (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 717-717 
    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.560100414
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  • 149
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    Spin-Extended Hartree-Fock calculation for hydrocarbon π-radicals (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 761-769 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An iterative method of solving the Mestechkin spin-extended Hartree-Fock equations is proposed. On this basis projected and spin-extended values of energies and spin densities for some hydrocarbon π-radicals are calculated. Relations among UHF, ASA, AA, projected, and spin-extended energies are discussed.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100507
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  • 150
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    Integral Hellmann-Feynman computations on H3ABHn - H2ABHn+1 rearrangements (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 21-35 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Extensively optimized Lewis orbital (Frost model) structures are reported for CH3N, CH3NH+, CH3CH, CH3CH2+, CH3BH2, CH2NH, and CH2NH2+ (spiro and planar). Electronic energy differences between these isoelectronic species were estimated by the integral Hellmann-Feynman (iHF) formula, with the hope that satisfaction of the Hellmann-Feynman conditions would lead to accurate iHF values of energy changes. We observed a strongly nonlinear relation between the iHF error and the departure of the overlap of wave-functions of the structures from unity. MO computations in common orbital (not determinantal) basis sets for CH3NH+—CH2NH2+ (planar), CH3N—CH2NH, and CH3CH—CH2CH2 produced greatly improved iHF estimates of energy changes, reducing errors by as much as 80 times. Certain features of the static optimum structures and the transition densities suggested that the syn path for rearrangement of methyl carbene to ethylene is a general feature of rearrangements in these systems.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100104
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  • 151
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    Best optimized one-electron wave-functions. IV. Ionization energies of atoms (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 743-746 
    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: On the basis of the previously described method for optimization of one-electron wave-functions, a simple procedure has been developed to determine the ionization energies in atomic cases. The procedure gives all the ionization energies at once with relatively high accuracy. This is possible due to optimal distribution of the total electron charge between the individual spin-orbitals.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100505
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  • 152
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    Hybrid Slater-Gaussian-type 1s orbitals for the 1∑g+ ground state of H2 and He2++ (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 781-789 
    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: Introduction of noninteger powers of r (or the elliptical coordinate ξ) in the definition of the 1s AO is shown to give better approximate wave-functions for the ground states of H2 and He2++ than other functions of comparable complexity. This trend is examined for various definitions of hybrid Slater-Gaussian orbitals using a limited CI. The best optimized single-term expansion energy is only 0.000160 a.u. above the “SCF limit” for H2 at R = 1.4 a.u. and 0.000382 a.u. for He2++ at R = 1.3 a.u.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100509
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  • 153
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    Generalized spherical functions in the theory of many-electron atoms (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 837-852 
    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 method for finding non-relativistic and relativistic wave-functions of an electron moving in the field of a nuclear charge in the jj coupling scheme is proposed. It is based on the usage of generalized spherical functions. The mathematical apparatus necessary to find the expressions for matrix elements of the non-relativistic and relativistic energy or electron transition operators is developed. The formulas obtained for these matrix elements are more convenient than those usually used in jj coupling scheme; only their radial integrals and some phase multipliers depend on orbital quantum numbers.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100513
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  • 154
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    I. Lineare Fehlerminimisierung Ein Verfahren zur Eigenwertberechnung bei Schrödinger-Operatoren (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 873-885 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A variational principle is derived from the spectral theorem of self-adjoint operators. The principle allows to calculate simultaneously upper and lower bounds for each point of the spectrum. For Schrödinger operators this method of error minimization is reduced to a series of matrix diagonalizations using an iterative process and is linearized in this way. The convergence of this method and the equivalence with the nonlinear problem of variation are proven.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100516
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    II. Eigenwertberechnung beim Dreikörperproblem (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 887-899 
    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 convergence and the quality of approximation of the variational method developed in part I are tested using the He atom as an example. For the three-body problem the inner products and the norms were explicity expressed as functions of the optimization parameters. The method permits calculation of upper and lower bounds for the ground state of helium.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100517
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  • 156
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    On the solution of the N-completeness problem (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 937-940 
    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 solution is given for the problem of N-completeness which arises in practical calculations for many electron systems because of the necessity of employing a finite basis set of antisymmetric two-particle functions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100602
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  • 157
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    Radial moment analysis of isovalent hybridization in N2 (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 955-960 
    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 radial moment analysis has been performed for the Hartree-Fock molecular orbitals of the nitrogen molecule. The objective of the analysis was to determine the extent of isovalent hybridization in even and odd sigma molecular orbitals. The radial moment analysis for the LC-SCF-AO fragments of the 2σg, 2σu, and 3σg molecular orbitals substantiates Mulliken's earlier conjecture concerning promotion into 3s atomic orbitals for the 3σg molecular orbital. The concept of free isovalent hybridization is discussed in terms of the atomic orbital shape defined by the extracted moments.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100605
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  • 158
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    Upper and lower bounds to critical values of the Hartree operator (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 985-992 
    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: Upper and lower bounds for the minimal critical energy E of the Hartree operator for helium are calculated. We show that a Ritz analogous procedure for the calculation of the upper bounds converges to the exact value. The lower bound to E yields that the ground state EH of the helium atom is strictly lower than 2E.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100609
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  • 159
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    Complex molecular orbital method: Open-shell theory (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 1025-1035 
    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 single-determinant open-shell formalism for complex molecular orbitals is developed. An iterative algorithm for solving the resulting secular equations is constructed. It is based on a sequence of similarity transformations and matrix triangularizations.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100613
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  • 160
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    The N2 problem in molecular CI calculations (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 1061-1070 
    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 possible existence of spurious terms increasing as the square of the number of electrons is theoretically proved for the CI treatments of molecules limited to single and double excitations, and is revealed by some numerical calculations (alcanes and juxtaposed hydrogen molecules). An improved perturbation scheme is suggested in order to evaluate the CI energy lowering more carefully. Covergence difficulties are found for larger systems (benzene).
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100617
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  • 161
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    Symmetry property of Löwdin's “alpha” function (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 1081-1082 
    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.560100621
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  • 162
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    Lattice dynamics with second neighbor interactions. II. Green's formula (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 191-216 
    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 satisfactory definition of spectral density for the normal modes of lattice dynamics problems requires the study of singular recurrence relations which is carried out in detail for one-dimensional chains with pth neighbor interactions. The relationship of transfer matrices to the dynamical matrix is explored in order to obtain Green's formula. By using Green's formula, a mapping is defined between Vn, whose basis is formed from the normal modes of vibration of an n-particle chain, and V2p, which is the space of boundary conditions for the recurrsion equations. Most of the properties of this mapping may be deduced from a symplectic bilinear form in V2p which is associated with the Hermitean inner product in Vn. This symplectic form defines a geometry which is invariant under the recursion relation, as well as canonical initial and boundary conditions, and a maximal isotropic subspace which may be used to determine square summability of the normal modes and the spectral density in the limit as the number of particles becomes infinite.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100202
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    Errors in the calculations of first-order and second-order energy perturbationsResearch Supported by NATO Research Grant No. 930. (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 249-259 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We consider the calculation of first-order and second-order atomic and molecular properties from approximate ground-state wave-functions by using variational procedures for solving the first- and second-order perturbation equations. We evaluate the errors in the final results due to the error in the unperturbed wave-function and to the errors caused by the approximations in solving the perturbation equations. By combining slightly different results we can eliminate all first-order errors. Our analysis covers situations where perturbation expansions of the error in the ground-state wave-function are not feasible and it includes the effects due to approximations in solving the perturbation equations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100206
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  • 164
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    The spin-density-functional formalism for quantum mechanical calculations: Test on diatomic molecules with an efficient numerical method (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 307-323 
    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 applied the spin-density-functional (SDF) formalism with the local-spin-density (LSD) approximation to a number of small molecules with the primary aim of testing the approximation for molecular applications. A new numerical method to solve the one-electron wave equation is developed, utilizing the special features of the SDF formalism. We have calculated energy curves, dissociation energies, and equilibrium distances for some diatomic molecules [H2+ (2Σg+, 2Σu+), H2(1Σg+, 3Σu+), He2+ + (1Σg+), and He2(1Σg+)] and the vibrational frequencies of H2. The deviations from the experimental results are typically 1/2 eV for the energies and ≤ 0.1 Å for the distances. We discuss the LSD approximation using the concept of an exchange-correlation hole and make predictions about the applicability to other molecules. The LSD approximation is compared with the Hartree-Fock and multiple-scattering-Xα methods and some difficulties in the latter methods are pointed out. It is argued that the SDF formalism within the LSD approximation has physical advantages compared to the Hartree-Fock and Xα methods and that it should provide a simple and useful method for a broad range of applications.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100210
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    Applications of a quantum virial theorem to kronig and penney's model and to a diatomic molecule in static approximation (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 225-231 
    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: Kronig and Penney's model is used to test a new formulation of quantum virial theorem for periodic systems. It is shown that the corrective term to the usual formulation of the virial theorem corresponding to boundary conditions is of importance and gives correct energy values for the system. Application of the virial theorem to a diatomic molecule also shows an important boundary condition correction if the distance of the nuclei is slightly different from equilibrium position, in accordance with the above correction.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100204
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  • 166
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    Calculation of eigenvalues of the Helmholtz equation by an integral equation (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 59-66 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A method is presented to calculate the eigenvalues of the Helmholtz equation Δ2ø + k2ø = 0 in a two-dimensional area when ø vanishes on the boundary. The method is based on an integral equation, which can be easily solved numerically. Results obtained for circular and rectangular geometries are also given and compared to the exact values.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100105
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    Panel flutter optimization - a refined finite element approach (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 77-91 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: This paper presents the results of an aeroelastic optimization study. In this study the weight of a large aspect ratio panel immersed in high Mach number supersonic flow is minimized subject to the requirement that a critical aeroelastic parameter for flutter be held within specified limits. A refined finite element technique is used to model the panel flutter equilibrium equations, equations which act as constraints on the design search. The optimization mechanism itself is studied and discussed to provide qualitative results which may be useful to the solution of other aeroelastic optimization problems. The numerical results of this investigation are compared to converged numerical results to illustrate finite element accuracy. The results of the study show that the weight savings and material distribution found with an effective finite element model are comparable to those found by more complicated numerical methods.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100107
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    A computer solution for two-dimensional fluid-particle flows (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 185-196 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A computer solution for two-dimensional fluid-particle flows using the cellular approach is presented. The euqations describing the flow of the continuous (fluid) phase are formulated using stream function, vorticity and enthalpy as the dependent variables. The effect of the disperse (particle) phase on the continous phase is represented by vorticity and energy sources in each cell. To illustrate the capability of the solution scheme, the flow of gas laden with hot particles issuing into a sudden expansion is analysed.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100114
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  • 169
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    Optimum design of stiffened cylindrical panels with constraint on the frequency in the presence of initial stresses (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 283-299 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: This paper presents the optimum design of stiffened cylindrical panels with weight as the objective function and constraints on the frequencies in the presence of initial stresses, using unconstrained minimization techniques of non-linear mathematical programming problem. The interaction between the buckling constraints and the frequency constraints in the presence of initial stresses are included in the formulation. Loss of load carrying capacity due to imperfection and due to suddenly applied loads are included in the buckling analyses. Results for cylindrical shell are obtained by setting the panel angle to 360 degrees. The relationship between the weight of the cylinder and the panel (a segment of the cylinder) is examined.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100205
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  • 170
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    Multivariable approach to the finite difference solution of elasto-plastic problems (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 361-377 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The solutions of plane elasto-plastic problems usually use one or two field variables - namely a stress functions or the displacements. The use of three, four or five field variables is investigated and it is concluded that the three stresses from the best basis for a multivariable approach. Attempts to solve the governing equations with an initial value technique were exhaustively tried and discarded in preference to a boundary value or elliptical technique. The problem solved to check the method is that of a hole in plane strain uniaxial tension. Effective plastic strain distributions are plotted, along with stress and strain concentration data and distributions of the mean to effective stress ratio. Comparison is made between solutions produced using incremental and deformation theories.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100208
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  • 171
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    Steady and unsteady finite element analysis of incompressible viscous fluid (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 437-456 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Finite element procedures and related illustrative numerical examples for incompressible viscous fluid motion are discussed in this paper. The steady flow problem is solved by the Newton-Raphson method and the perturbation method. By numerical examples, it can be shown that the combined use of the Newton-Raphson method and perturbation method is suitable. For the analysis of unsteady flow, the perturbation method is employed. Assuming that the basic flow is known, unsteady flow is calculated by accumulating the solution of the linearized equation in which the boundary values are varied by small amounts. Steady flows of temperature dependent free convection are also discretized and analyzed by the same procedure as the conventional finite element Galerkin method. For shape functions, quadratic polynomials are used for velocity and temperature, and linear polynomials for pressure. It is to be noted that the selections of shape functions and solution method are the keys to the analysis of highly non-linear fluid flow problems such as those discussed in this paper.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100213
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    Linear and non-linear waves, G. B. Whitham, Wiley, New York. Price: £12.15. 636 pages (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 488-488 
    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.1620100223
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  • 173
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    The incremental perturbation method for large displacement analysis of elastic-plastic structures (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 503-525 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A procedure of applying the perturbation method is presented for the incremental numerical analysis of materially and combined non-linear problems of discrete and discretized structral systems. Small but finite strain and stress increments are strictly distinguished from the strain rates and stress rates, respectively. It is shown that, by applying the perturbation procedure not only to the non-linear strain-displacement relations and equilibrium equations, but also to the constitutive equations in terms of rate quantities, all the governing equations can be satisfied to any desired accuracy at every instantaneous configuration in between the starting and terminal points of an incremental step. The proposed method provides also means of finding, to a desired accuracy, every point on an equilibrium path of a discrete system at which a new element will start yielding or unloading and possible critical points on the path. The significance of the proposed method is expected to be appreciated particularly in numerical investigations of critical behaviours and post-buckling behaviours.
    Additional Material: 18 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100303
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  • 174
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    Solution of plane elasticity problems by the displacement discontinuity method. I. Infinite body solution (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 301-343 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: This paper is concerned with the development of a numerical procedure for solving complex boundary value problems in plane elastostatics. This procedure - the displacement discontinuity method - consists simply of placing N displacement discontinuities of unknown magnitude along the boundaries of the region to be analyzed, then setting up and solving a system of algebraic equations to find the discontinuity values that produce prescribed boundary tractions or displacements. The displacement discontinuity method is in some respects similar to integral equation or ‘influence function’ techniques, and contrasts with finite difference and finite element procedures in that approximations are made only on the boundary contours, and not in the field. The method is illustrated by comparing computed results with the analytical solutions of two boundary value problems: a circular disc subjected to diametral compression, and a circular hole in an infinite plate under a uniaxial stress field. In both cases the numerical results are in excellent agreement with the exact solutions.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100206
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  • 175
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    Finite element method applied to the supersonic flutter of circular cylindrical shells (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 423-435 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The application of the finite element method to the supersonic flutter of circular cylindrical shells subjected to internal pressure and axial compression is presented. A circular cylindrical shell element is used. The element stiffness, mass and initial stiffness matrices are given. The element aerodynamic matrix is derived based on a first order high Mach number approximation to the linear potential flow theory. The eigenvalue problem is solved by the QR algorithm. Numerical results are presented and these are compared with analytical solutions and experimental data.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100212
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  • 176
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    A finite element solution program for large structures (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 401-412 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A straightforward and general computer program for assembling and solving (using Gauss elimination technique) widely sparsed finite element matrix equations with very large bandwidth and capable of handling different degrees-of-freedom and variable bandwidth at different nodes, is described herein. The program assembles any type of finite elements having arbitrary number of nodes and each node may have differnt degrees-of-freedom. It requires only a small core memory in the computer, although a fast random access device is also needed. The two very important features of this program are (i) it does not store any zero submatrices within the band and (ii) during the solution of equations all operations dealing with zero submatrices within the band are automatically skipped and thus the savings of a considerable amount of disc storage space and computer time can be effected in many cases. Another feature is that many right hand sides can be handled simultaneously. Hence the program is very economical for structures having widely sparsed matrix equations. A listing of the computer program written in FORTRAN IV for CDC 6400 computer is readily available from the authors, but unfortunately could not be given here because of lack of space. The program is so general that it can be used to solve a wide class of finite element problems without actually having to understand fully the techniques behind it.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100210
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  • 177
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    An ADI procedure suitable for virtual storage systems (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 465-470 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The Peaceman-Rachford ADI technique is a well-known iterative method for solving large systems of linear equations arising from finite difference methods of solution of partial differntial equations. The present note demonstrates how the algorithm can be conveniently rearranged for computation in a virtual storage system with paging. Timing results are given for a sample problem typical of those encountered in nuclear diffusion computation.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/nme.1620100215
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    Author's reply to the discussion by Watkins (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 472-474 
    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.1620100217
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  • 179
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    Diagonal dominance and S.O.R. performance with skew nets (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 225-230 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Alternative finite difference formulations for elliptic equations on skew nets are investigated for suitability for rapid convergence of S.O.R. iterations. In dealing with the differential equation directly, diagonal dominance is a key property for convergence theorems. Mixed derivatives boundary conditions threatens this property, but formulas are presented which protect it as long as the net skewness is not too severe. Test calculations are reported showing convergence for these formulas to be as good as that of optimal S.O.R. theory, whereas other more direct formulas give a very inferior performance.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100117
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    Masthead (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976) 
    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.1620100201
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  • 181
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    Frontal solution program for unsymmetric matrices (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 379-399 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A frontal solution program is presented which may be used for the solution of unsymmetric matrix equations arising in certain applications of the finite element method to boundary value problems. Based on the Gaussian elimination algorithm, it has advantages over band matrix methods in that core requirements and computation times may be considerably reduced; furthermore numbering of the finite element mesh may be completed in an arbitrary manner. The program is written in FORTRAN and a glossary of terms is provided.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100209
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    On the use of isoparametric finite elements in linear fracture mechanicsAfter submitting this paper, the author has learned of an independent development reporting a similar approach for 2-D problems, see R. D. Henshell, ‘Crack tip finite elements are unnecessary’, Int. J. num. Meth. Engng, 9, 495-507 (1975). (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 25-37 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Quadratic isoparametric elements which embody the inverse square root singularity are used in the calculation of stress intensity factors of elastic fracture mechanics. Examples of the plane eight noded isoparametric element show that it has the same singularity as other special crack tip elements, and still includes the constant strain and rigid body motion modes. Application to three-dimensional analysis is also explored. Stress intensity factors are calculated for mechanical and thermal loads for a number of plane strain and three-dimensional problems.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100103
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  • 183
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    A finite element method for the axisymmetric flow computation in a turbomachine (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 93-113 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The equations for the meridional through-flow in a turbomachine are formulated as a quasi-harmonic non-linear equation. This equation is then solved iteratively by the finite element method and in order to obtain convergence an under-relaxation factor has to be introduced. Comparisons with experimental results in single and multistage axial compressors show very good agreement. The finite element method is thus shown to be an efficient tool for this type of problem.
    Additional Material: 20 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100108
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  • 184
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    Isoparametric finite element methods for two-dimensional transport calculations (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 171-183 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Finite element methods for solving the two-dimensional x-y transport equation are considered. Numerical schemes are defined and tested on some simple practical problems.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100113
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  • 185
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    Inertia loading in finite element analysis of structures subject to compound motion (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 197-209 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The problems associated with the stress analysis of structures subjected to body force loading due to compound motion are outlined. An economic method for calculating equivalent nodal loading, for use in a finite element displacement analysis, is proposed in which the element discretization and consistent mass matrices are used to advantage. The relevant equations, relating to the rigid body dynamics of compound motion, are appended in matrix notation. Validity of the method is demonstrated by an analysis of the stresses, due to gyroscopic and centrifugal forces, in an aero engine blade model.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100115
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  • 186
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    Letter to the editor (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 718-719 
    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.1620100319
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  • 187
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    Large deformation analysis of plates and cylindrical shells by a mixed finite element method (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 731-746 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100403
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  • 188
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    An automatic node relabelling scheme for minimizing a matrix or network bandwidth (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 787-797 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: An automatic algorithm is presented for reducing the bandwidth of symmetric sparse connectivity matrices. The procedure takes an arbitrary input sequence and creates an optimal bandwidth for complex network systems by renumbering the node labels. Thus, considerable improvement for computer storage and time is achieved in the solution of the systems.A large number of examples is presented to demonstrate the reliability and the efficiency of the method.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100406
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  • 189
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    Reduction scheme for some structural eigenvalue problems by a variational theorem (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 845-852 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: An accurate reduction scheme for structural eigenvalue problems is deduced from a variational theorem in which the displacement, velocity and/or momentum fields are taken to be independent.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100411
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  • 190
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    On the finite element solution of an exterior boundary value problem (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 885-891 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: This paper compares three methods for dealing with an exterior boundary value problem by the Finite Element Method, one of which involves using an infinite element. The methods are illustrated by application to the problem of ground water flow round a tunnel with permeable invert. The use of a special trial function with a variable parameter in the infinite element gives a particularly efficient method of solution.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100415
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  • 191
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    Subspace iteration accelrated by using Chebyshev polynomials for eigenvalue problems with symmetric matrices (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 935-944 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Bathe's algorithm of subspace iteration for the solution of the eigenvalue problem with symmetric matrices is improved by incorporating an acceleration technique using Chebyshev polynomials. This method of acceleration is particularly effective for this kind of iteration. The rate of convergence of the iteration scheme presented is considerably improved when compared with the original one, and satisfactory rates of convergence can be obtained for a wider range of eigenvalues.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100418
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    A hexagonal finite element with one degree-of-freedom per hexagon (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 958-959 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100422
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  • 193
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    Comment on hybrid finite elementsBritish Crown Copyright Reserved. Reproduced by permission of the Controller, Her Majesty's Stationery Office. (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 968-973 
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    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: It is shown that an apparently sound selection of trial functions can give rise to hybrid elements with rank deficient stiffness matrices and unused interior fields. An account is given of modifications which overcome these problems for a particular plate bending element.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100425
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  • 194
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    Linear differential equations with periodic coefficients, 2 volumes, V. A. Yakubovich and V. M. Starzhinskii, Wiley, New York, 1975. No. of pages: 839. Price: £20.60 (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 976-976 
    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.1620100430
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  • 195
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    On the optimum shape of fillets in plates subjected to multiple in-plane loading cases (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 1007-1019 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The shape of a plate in plane stress is determined, such that the maximum elastic stress corresponding to given loads is minimized. The shape of the boundary is approximated by a series and optimization is carried out by solving a sequence of linearized minimum-maximum problems using linear programming. The optimization problem is extended to include multiple loading cases and geometrical constraints. The stress derivatives are found using analytical expressions for stiffnesses and stiffness derivatives of the finite elements. For the optimum design of a hole in an infinite plate under biaxial stretching the numerical result is compared with an analytical solution. As another example the method is used to optimize the edge shape of a shape of a junction in a web frame.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100504
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  • 196
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    A review of least-squares methods for solving partial differential equations (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 1021-1046 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Continuous (integral) and discrete (point-matching) least-squares methods are presented for linear and non-linear problems in boundary-value, eigenvalue, and initial-value form. The history is traced, and important theoretical and practical results are summarized. A comprehensive sample of the literature is presented, indexed to show type of application, version of least squares used, and results of comparison studies. The advantages of least-squares methods are discussed, including convenience in formulation and error evaluation, generality of mixed and local (finite element) versions, and performance that is competitive with other methods.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100505
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    Stiffness matrix for a non-prismatic beam-column element (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 1125-1142 
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    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: An algorithm is presented which generates an element stiffness matrix for non-prismatic beam-column members using Newmark's numerical procedure of successive approximations. The resulting element stiffness matrix on element co-ordinates is fond to be in excellent agreement with those available for limiting cases. An approximate stability analysis conducted on the covergence of the numerical scheme shows that the proposed algorithm is stable. The critical buckling loads for various and conditions are computed as part of the computational scheme. A computer program listing in FORTRAN IV is included which will handle essentially and order and/or kind of non-prismaticity of beam elements. The results are presented in the conventional and convenient coefficient format.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100512
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  • 198
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    A hybrid element method for steady linearized free-surface flows (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 1153-1175 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: It is first shown that the two-dimensional linearized ship wave problem can be recast as the sum of a radiation and a diffraction problem for simple harmonic waves. Each problem can be solved by a hybrid element method (HEM) where conventional finite elements are used near the body and analytical solutions are used in the remaining infinite regions (super-elements). Variational principles which incorporate the matching conditions between regular and super-elements as natural conditions are derived. Numerical examples are presented. The theoretical aspects for extending the above ideas to a three-dimensional ship wave problems are also described.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100514
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  • 199
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    A quadrature method for finite intervals (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 708-712 
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    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The quadrature rule for a finite interval obtained by transforming to an infinite range and applying the midpoint rule is examined. It is found that the condition required to make the quadrature exact for a constant integrand imposes severe practical limits. The method is very good for integrands with singularities near the endpoints but ineffective for oscillatory integrands.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620100317
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  • 200
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    A computer program for the Chebyshev solution of overdetermined systems of linear equations (1976)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 10 (1976), S. 1197-1202 
    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.1620100521
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