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  • Atomic, Molecular and Optical Physics  (192)
  • Wiley-Blackwell  (192)
  • American Geophysical Union
  • American Meteorological Society
  • American Physical Society (APS)
  • Cambridge University Press
  • National Academy of Sciences
  • Nature Publishing Group
  • Wiley
  • 1975-1979  (192)
  • 1945-1949
  • 1930-1934
  • 1977  (192)
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  • Wiley-Blackwell  (192)
  • American Geophysical Union
  • American Meteorological Society
  • American Physical Society (APS)
  • Cambridge University Press
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Years
  • 1975-1979  (192)
  • 1945-1949
  • 1930-1934
Year
  • 11
    Electronic Resource
    Electronic Resource
    A linear combination of molecular orbital formalism (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 1001-1004 
    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.560110612
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  • 12
    Electronic Resource
    Electronic Resource
    Quantum science. Methods and structure. Edited by J.-L. Calais, O. Goscinski, J. Linderberg, and Y. Öhm. Plenum Press, New York, 1976. 595 pages. Price: $49.50 (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 1043-1043 
    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.560110617
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  • 13
    Electronic Resource
    Electronic Resource
    Floating spherical gaussian orbital open-shell calculations on the four-electron H4 system (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 593-608 
    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: Floating spherical Gaussian orbital (FSGO) open-shell calculations have been made to determine the potential energy surface of planar square and rectangular arrangements of the four-electron system H4. This surface is discussed in relation to the bimolecular isotope exchange reaction H2+D2-→ 2HD. The changes in energy and geometry accompanying the coplanar approach of two hydrogen molecules interacting chemically have also been investigated. Calculations on the electronic energies of planar T-shaped and kite arrangements of H4 of various sizes show that it is unlikely that these configurations can serve as transition states for the exchange reaction. However, the energy curve for linear configurations of H4 (H—H—H … H), calculated as a function of the H3 … H distance with the symmetric linear H3 (H-H-H) unit fixed at the internuclear distance of 1.9080 a.u., is found to have a deep minimum (-1.9176 a.u.) at an r(H3 … H) distance of 1.5846 a.u. The overall results suggest that the following mechanism for the exchange reaction, H2+H2→H2+H+H→H3+H→H+H2+ H→H2+H2 could be advantageous as it requires a barrier height of 0.1604 a.u. which is significantly lower than that calculated from the saddle point energy (0.1950 a.u.). However, the problem of reconciling this with the experimental activation energy of 0.0685 a.u. still remains.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120402
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  • 14
    Electronic Resource
    Electronic Resource
    Determination of excitation energies and transition moments in a second order polarization propagator approach. Application to the Be atom and the CH+ molecule (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 655-670 
    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: Excitation energies and transition moments have been determined from a second order polarization propagator and the effect of including energy shifted denominators has been investigated. Results for Be and CH+ show a change of 2-5% for the transition moments and of 0-20% for the singlet excitation energies in a second order approach compared to a first order (time-dependent Hartree-Fock) approximation. Both Be and CH+ are triplet unstable in the time-dependent Hartree-Fock approximation. The triplet instability is removed for Be but not for CH+ in a second order polarization propagator approach.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120406
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  • 15
    Electronic Resource
    Electronic Resource
    A weakly bound, quantum-mechanical buridan's ass (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 759-763 
    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 spherical limit of a single particle in the field of three nuclei is shown to exhibit a variety of phenomena associated with the stability of the various extrema involved. Some consequences with respect to the general problem of detecting broken symmetry solutions of variational problems are pointed out.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120412
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  • 16
    Electronic Resource
    Electronic Resource
    Preface (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 895-895 
    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.560110602
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  • 17
    Electronic Resource
    Electronic Resource
    An application of the Brillouin-Löwdin perturbation expansion: Lower bounds to the energy eigenvalues of the rigid rotator in an electric field (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 931-941 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: One of the variants of Löwdin's partitioning technique that makes use of a Brillouin-type perturbation expansion for the study of lower bounds to the eigenvalues of a Hamiltonian has not been applied to any practical quantum mechanical problem so far. To illustrate how powerful this method can be, an application is made to the rigid rotator in an electric field, which has already been studied by Choi and Smith using the bracketing function of an intermediate Hamiltonian. It turns out that for a given order of the basis set of the Bazley space the Brillouin-Löwdin perturbation expansion gives closer bounds than the method of Choi and Smith, except for the case l = m, where the procedures can be shown to be mathematically equivalent. Especially for high l - m the number of basis functions needed to attain the same accuracy is by far larger for the method of Choi and Smith than for the Brillouin-Löwdin method.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110606
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  • 18
    Electronic Resource
    Electronic Resource
    Exact eigenvalues for the Coulomb potential with cut-off (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 991-1000 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The solution of the quantum-mechanical one-particle problem involving a Coulomb potential with a cut-off contains Whittaker functions, difficult to evaluate individually. However, the energy expression involves a ratio of two contiguous Whittaker functions, and the entire ratio is easily expressed as a convergent continued fraction. Representative energy eigenvalues are calculated, correcting the errors due to an earlier Bessel function approximation by Wannier.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110611
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  • 19
    Electronic Resource
    Electronic Resource
    Announcement (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 380-380 
    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.560110217
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  • 20
    Electronic Resource
    Electronic Resource
    Ab-initio and approximately rigorous calculations on small, medium, and large systems (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 1005-1015 
    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 explored two areas of approximately rigorous calculations for computing nonempirical wave functions for heavy and/or large molecules orders of magnitude faster than with conventional ab-initio methods but with the same chemical accuracy.First, we have developed and used a series of programs (starting from our new fast sets of ab-initio Gaussian SCF and SCF-CI programs) incorporating ab-initio effective core model potentials (MOD-POT) which allow one to treat only the valence electrons explicitly, plus a charge conserving integral prescreening, which cuts down significantly on the number of integrals that have to be calculated, stored, or processed for a large molecule. We have named this latter procedure VRDDO (variable retention of diatomic differential overlap). With these MODPOT and MODPOT/VRDDO methods we have explored a variety of small, medium, and large systems ranging from electron affinities of atoms through to molecules of biological interest and large boron hydrides. The results compared to ab-initio SCF or SCF/CI calcuations are very good, usually within 0.001 to 0.002 a.u. for orbital energies and gross atomic populations (GAPS) and even better along potential energy curves.Secondly, we have explored the use of the MS-Xα method for less conventional molecules and properties than those for which it is customarily employed.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110613
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