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  • Atomic, Molecular and Optical Physics  (408)
  • 1970-1974  (408)
  • 1960-1964
  • 1
    Electronic Resource
    Electronic Resource
    Multi-configuration SCF calculations on LiH (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 97-107 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040109
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  • 2
    Electronic Resource
    Electronic Resource
    Gaussian expansion method for molecular integrals of molecular properties (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 1-11 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The finite Gaussian Expansion method for molecular integrals proposed by Taketa, O-ohata and Huzinaga has been extended to the integrals of molecular properties. The integral formulas of so-called moment, field and field gradient integrals have been derived. It has been numerically shown that in order to evaluate the field and the field gradient integrals based on Slater type orbitals, eight- or ten-term Gaussian expansions are sufficient but this method fails to attain sufficient effective numbers for the moment integrals.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050102
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  • 3
    Electronic Resource
    Electronic Resource
    Time-dependent quantum theory III. Model for vibrational relaxation in crystals (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 239-263 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A one-dimensional model consisting of a “diatomic” spring attached on one side to a rigid wall and on the other side to a linear array of mass-springs is proposed as a model for the vibrational relaxation of small solute molecules in host lattices. A modification allowing a change in the equilibrium internuclear extension of the diatomic spring is also incorporated. The Hamiltonian divides naturally into pure diatomic, pure linear crystal, and the two mixed perturbation terms, one giving rise to stepwise vibrational cascade damping accompanied by phonon emission, and the other process, lattice relaxation, giving rise to phonon emission without any change of the quantum number of the diatomic spring. The cascade damping rate for a diatomic spring with a frequency less than the the maximum frequency of the linear crystal is calculated to second-order, and it is shown that the perturbation series converges in this range.An upper bound to the cascade damping rate for a diatomic spring with a frequency greater (i.e., 4.5 ×) than the cut-off frequency of the linear crystal is determined to be very small, λ ≦ 104 sec -;1.The rate for the lattice relaxation process corresponds to a line-width λ = 6 cm -1 at 0K.An explanation for the thermal quenching of the low-temperature luminescence of SO2 is based upon induced cascade-phonon emission.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050302
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  • 4
    Electronic Resource
    Electronic Resource
    Molecular formation and electron correlation in HeH+ (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 431-450 
    Details
    ISSN: 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 one-centre CI wave function for HeH+ reported by Stuart and Matsen for 0.1 ≤ R ≤ 5.0 has been analysed in detail from the viewpoint of molecular formation. Further, by means of a natural orbital analysis, it was possible to obtain some measure of the electron correlation contained within such wave functions for various R values. These effects were illustrated by means of a series of difference maps for the electron density. One- and two-particle expectation values were obtained as a function of R. Thus, it was possible to study several aspects of the influence of the proton on the electron charge cloud as we pass from He through to the united atom Li+. The occupation numbers within the natural expansions were compared with those which arise from a similar analysis of a two-centre wave function for HeH+. The “character” of such wave functions for HeH+, and also for He and Li+, were analysed and compared.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040409
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  • 5
    Electronic Resource
    Electronic Resource
    A study of dynamic quadrupolar and octupolar excitations and calculations on excited d and f states of atom and ions: He-sequence (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 465-486 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The quadrupolar and octupolar distortion of the ions in the He-sequence caused by an external electro-magnetic field has been studied by a variation-perturbation method in the Hartree-Fock scheme. For certain frequencies singularities appear in the response of the system to the perturbation. Approximate representations for the excited d and f states have been obtained from a study of these resonances. Such a perturbation calculation has the advantage that representations of the different excited states are obtained independently. The orthogonality to all the lower lying levels of the same symmetry is not required. The only source of inaccuracy implicit in the procedure lies in the improper consideration of the inter-electronic interaction. This is corrected for by an independent calculation, which is again formulated in terms of a perturbation treatment. The resulting wave functions for the excited states are accurate in the Hartree-Fock model. Expectation values of several operators have been calculated with these corrected wave functions.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040503
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  • 6
    Electronic Resource
    Electronic Resource
    On the determination of radial electron-electron distribution functions (1972)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 6 (1972), S. 181-192 
    Details
    ISSN: 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 problem of evaluating the radial electron-electron distribution function P0(r12) from the spin-free 2-particle density matrix P(2)(r1, r2Ir'1, r'2) is considered in detail. The analysis is first applied to 2-electron S-type functions built from l2 configurations. For the special case l = 0, the expression for P0(r12) reduces to the result obtained by Coulson and Neilson.For non-spherically symmetric states of N-electron atoms, the angular integrations are handled by a procedure used by Calais and Löwdin in their evaluation of atomic integrals containing functions of r12. Consideration is also given to the evaluation of necessary radial integrals.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560060114
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  • 7
    Electronic Resource
    Electronic Resource
    On the theoretical foundation of Walsh's rules of molecular geometry in terms of the Hellmann-Feynman theoremAbstracted from part of a D.Phil. thesis submitted by B. M. Deb to the University of Oxford, 1969. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 411-434 
    Details
    ISSN: 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 interpretation of the ordinate in a Walsh diagram for a polyatomic molecule is suggested in terms of the Hellmann-Feynman theorem. This makes use of the fact that in a single-configurational MO wave function the total one-electron density is the sum of individual densities in the occupied orbitals. Walsh-type diagrams have been constructed for three different molecules, water, ammonia and hydrogen peroxide.In H2O and NH3 calculation of the force, and thus of the energy, in terms of the valence angle, is made on the assumption that the central (heavy) atom is kept fixed while each of the lighter atoms moves in a plane containing the principal symmetry axis and the relevant bond, in a totally symmetric fashion; for H2O2 the two oxygen atoms are kept fixed.The angular correlation diagrams obtained reproduce the general features of those obtained by plotting Hartree-Fock MO energies as functions of the valence angles. The conclusion emerges that the force formulation provides a satisfactory pictorial basis for understanding molecular geometry in terms of the balance between the electron-nucleus attractive forces resulting from the charge densities in the occupied MO'S, and the nuclear repulsive forces. However, in the absence of highly accurate charge distributions such an approach is unsuitable for the quantitative prediction of molecular quantities such as valence angles, force constants or energy barriers.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050406
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  • 8
    Electronic Resource
    Electronic Resource
    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971) 
    Details
    ISSN: 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.560050501
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  • 9
    Electronic Resource
    Electronic Resource
    Self-consistent pseudo-eigenvalue equations in parametric charge-dependent MO methods (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 477-478 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050411
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  • 10
    Electronic Resource
    Electronic Resource
    All-electrons band structure of Polyene (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 557-563 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this work, we report an all-electron SCF-LCGO-CO computation for the ground state wave-function of an infinite polyenic chain. This work demonstrates that ab initio calculations on the electronic structure of polymers become actually feasible. Our results are compared with previously obtained semi-empirical ones.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050509
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