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  • Computational Chemistry and Molecular Modeling  (3)
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  • 1
    Electronic Resource
    Electronic Resource
    The electronic structure of all-trans-polyenes C2nH2n+2, n = 3-7 (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 647-661 
    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 structure of the C2nH2n+2 trans-polyenes, n = 3-7, is calculated by the Discrete Variational Xα method (DVM-Xα). The valence ionization potentials (IP) calculated using the Clementi double zeta basis agree with the known experimental data within several tenths an electron volt. However, the DVM energies of the π → π* optical excitations are systematically underestimated by 0.8-1.0 eV. For polyenes with equal C - C bond lengths, the computed energies of the first optical transitions are smaller than those of polyenes with alternating C - C bond lengths. The charge distribution in polyenes is analyzed in the framework of a Mulliken scheme. The composition of the frontier molecular orbitals (MO) is analyzed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300508
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Energies of optical excitations and ionization potentials for hydrocarbons with multiple bonds according to results of the DVM-Xα calculations (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 625-631 
    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 structure of the C2H2, C2H4, and trans-C4H6 molecules is calculated using the discrete variational Xα-method (DVM-Xα). The calculated energies of optical excitations and ionization potentials are compared with both experimental data and results of other nonempirical methods. We conclude that DVM-Xα is a reliable method for investigating the electronic structure of polyenes.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300506
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Ab initio energies and tunneling lifetimes of the doubly charged AH2+ (A = Mg - Ar) diatomics (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 55 (1995), S. 441-457 
    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: Potential energy curves for the ground and low-lying excited states of the AH2+ (A = Mg - Ar) dications have been calculated using high-level ab initio methods with large atomic orbital basis sets. Quasi-bound potential energy curves with local minima and deprotonation barriers have been found for most of the dications studied. The energies, tunneling lifetimes, and widths of the quasi-bound states have been calculated by numerical solution of the radial Schrodinger equation using the Numeov method. All these dications except ArH2+ have low-lying states which support quasi-bound vibrational states. The ArH2+ dication has a 2∏i potential energy curve with a minimum so shallow that it does not support any quasi-bound vibrational states. Results of our calculations are compared with previous ab initio calculations and available experimental data. © 1995 John Wiley & Sons, Inc.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560550603
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    Paper (German National Licenses)
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