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  • 1
    Electronic Resource
    Electronic Resource
    Complex scaling for subsets of coordinates and associated virial-type relations (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 43 (1992), S. 209-214 
    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 generalize the usual complex virial theorem using a procedure of complex scaling for only some of the coordinates of the system. This result can also be considered as an extension of the virial theorem obtained in a previous work using real scaling for a subset of coordinates.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560430204
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  • 2
    Electronic Resource
    Electronic Resource
    Intramolecular coupling effect in the refractive index for a simple three-level model of molecules diluted in water (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 699-711 
    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 calculated the first-, second-, and third-order contribution to the refractive index of a dilute aqueous solution of three-level molecules irradiated by an intense one-frequency external field. Each solute molecule is described by two coupled harmonic curves of electronic energies with the same force constant and with minima displaced in energy and nuclear coordinate. We assume that the intramolecular coupling mixes only the states corresponding to two near degenerate of the three levels considered. Important linear and nonlinear contributions of the solute molecules to the refractive index have been found, mostly in the so-called weak and intermediate coupling regions. © 1993 John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480862
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Complex regional virial relations in molecules (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 207-211 
    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 extend the validity of the virial theorem for complex scaling to the case in which a molecule is partitioned in different regions fulfilling certain prescribed conditions. There is a parallelism between our results for complex scaling and those of the literature for real scaling. Therefore, we extend regional virial relations useful to the treatment of bound states to the case of metastable states. © 1992 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440818
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Regional virial relations for arbitrary subsystems of particles of a molecule with nuclear motion quantum mechanically described (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 375-382 
    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 partition of a molecule in different regions where virial relations are fulfilled has been proved in the literature to be a fruitful scheme for the description of molecular properties. However, the conceptual importance of this approach is somewhat diminished by the fact that nuclei are considered to occupy successive fixed positions. We show that this restriction can in fact be relaxed when such partitions of molecules are considered. The conditions that density functions must fulfill on the surfaces of such regions, when the nuclear motion is taken into account, are found. Using these conditions, we have examined general cases where the nuclear motion may introduce important modifications of the surfaces defined by the usual condition of zero flux on the one-particle density corresponding to the fixed nuclei model. Finally a further generalization is introduced by considering partitions of subsystems of particles of the system.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560382437
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    Paper (German National Licenses)
    Fulltext
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