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  • Atomic, Molecular and Optical Physics  (8)
  • Wiley-Blackwell  (8)
  • 1980-1984  (7)
  • 1975-1979  (1)
  • 1982  (7)
  • 1976  (1)
Collection
Keywords
Publisher
  • Wiley-Blackwell  (8)
Years
  • 1980-1984  (7)
  • 1975-1979  (1)
Year
  • 1
    Electronic Resource
    Electronic Resource
    Theoretical investigation of the electrophilic attack. IX. Ab initio study of the C2H4 · HF molecular complexFor Part VIII, see Ref. 1. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 631-637 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Several configurations of the C2H4 · HF molecular complex were studied using the 4-31G basis set. The most stable configuration was found to be the π hydrogen bonded complex. For this structure the interaction energy was computed employing a double-zeta basis plus polarization functions. The changes in electronic properties of the components C2H4 and HF due to complex formation were discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220312
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  • 2
    Electronic Resource
    Electronic Resource
    An interative scheme for electronic systems using one-electron green's functions (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 669-681 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper an iterative generalization of the minimum principle proposed for electronic systems by Hall, Hyslop, and Rees is investigated. It is shown that this generalization still retains the advantage of using members of a larger class of trial wave-functions, for example those with discontinuities, as initial approximations to the wave-functions. This scheme has the advantage that, at each stage of iteration, an upper bound is obtained which is at least as good as that obtained previously.The theory is first applied to the hydrogen atom. It is then adapted to estimate the Hartree-Fock energy of the helium atom, the Hartree-Fock limit being obtained after a relatively small number of iterations.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100410
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  • 3
    Electronic Resource
    Electronic Resource
    Bounds to atomic properties: Electric polarizabilities of lithium isoelectronic sequence ions (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 1153-1175 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Using the optimal wave functions obtained by means of the superposition of correlated configurations method, elaborated previously, static and dynamic polarizabilities and rigorous lower bounds to them have been calculated for the ground states of three-electron atoms in the lithium isoelectronic sequence (Li I-C IV). The results can be treated with considerable confidence, especially for higher members of the sequence. Furthermore, the calculated rigorous lower bounds for static polarizabilities enable us to rule out several theoretical and experimental values obtained previously. The results obtained by us are then employed to evaluate the leading unknown terms in the Z-1-type expansion for the polarizability, extending thereby our treatment to much higher members of the isoelectronic sequence.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220603
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  • 4
    Electronic Resource
    Electronic Resource
    Announcement (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 1307-1307 
    Details
    ISSN: 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.560220612
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  • 5
    Electronic Resource
    Electronic Resource
    Two-body operator matrix elements for pure and mixed orbital configurations in the unitary group approach (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 223-239 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A complete list of expressions is given covering all possible types of nontrivial two-body operator matrix elements in the unitary group approach. The matrix elements are expressed in terms of factors which depend on the unique spin coupling chain indicated by each Weyl tableau. The method applies equally to pure and mixed orbital configurations. The results extend and clarify previous general treatments of Drake and Schlesinger and Paldus and Boyle. We worked out two examples of 3(ƒ4) matrix elements of V4. V4 interaction and of 4(ƒ5)→4([2(ƒ3)]d2) matrix elements of V1 · V1 interaction.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220202
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  • 6
    Electronic Resource
    Electronic Resource
    Quantum chemical calculation of phosphorescence microwave double resonance spectraOriginally submitted for the proceedings of the Kiev conference [Int. J. Quantum Chem. 16(1-4) (1979)] and was subsequently revised. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 863-869 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Lifetimes of individual spin sublevels, vibronic intensities of phosphorescence, zero field splitting, hyperfine and nuclear quadruple tensors for the lowest triplet state, g factors, and dipole nature of microwave transitions have been calculated on the bases of CNDO and INDO methods taking into account spin-orbit, spin-spin, vibronic, and hyperfine interactions by perturbation theory. The results are in qualitative agreement with phosphorescence microwave double resonance data. Influence of intermolecular interaction on the zero field splitting are also investigated.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220502
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  • 7
    Electronic Resource
    Electronic Resource
    Study of an approximate relation between the energy of an atom and the electronic potential at the nucleus (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 989-997 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper provides an analysis of the reasons for the approximate validity of the relation \documentclass{article}\pagestyle{empty}\begin{document}$ E = \frac{3}{7}NV(0) $\end{document}, between the total energy E of a neutral atom, the number N of electrons, and the electronic potential at the nucleus V(0). Using the density functional formalism we find that the right-hand side of the above equation also appears (and is the leading term) in density functional approximations more sophisticated than the Thomas-Fermi (TF) approximation (the above equation is exact in the TF approximation). Systematic improvements to the equation appear to be difficult because the main corrections come from those terms which are more difficult to handle in the density functional formalism. After this analysis we propose a kinetic energy functional for neutral atoms in the Hartree-Fock approximation. The first term of this new functional is a rescaled Thomas-Fermi term \documentclass{article}\pagestyle{empty}\begin{document}$$ T_0^\gamma = (1 + \gamma)\int {\frac{3}{{10}}(3\pi ^2){}^{2/3}\rho ^{5/3} d{\rm r}} $$\end{document}, where γ = -0.0063 for light atoms and γ = 0.0085 for the others. The second term is the first gradient correction due to Kirzhnits \documentclass{article}\pagestyle{empty}\begin{document}$$ T_2 = \frac{1}{{72}}\int {\frac{{(\nabla \rho)^2 }}{\rho }d{\rm r}} $$\end{document}.For lithium to krypton atoms, this new functional gives an average error of 0.22%.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220510
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  • 8
    Electronic Resource
    Electronic Resource
    Spontaneous symmetry breaking in large scale nervous activityDepartment of Biophysics and Theoretical Biology and Committee on Neurobiology, The University of Chicago, Chicago, IL 60637. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 1059-1082 
    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
    Notes: A theory is outlined of the nature and origin of drug-induced visual hallucination patterns. It is shown that such patterns correspond to blobs or stripes of visual neo-cortical activity. A neuronal circuit is described that generates such patterns whenever its homogeneous resting state becomes unstable. Such a process is shown to be an example of spontaneous symmetry-breaking, similar to that occurring in electro-weak interactions, and in fluid convection. It is suggested that the neuronal instability is produced by the action of hallucinogens on monoamine secreting brain-stem neurons.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220518
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