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  • 1
    Electronic Resource
    Electronic Resource
    Study of the geometric structure of the molecules of H2O, Li2O, and LiOH by the method of diatomic fragments in molecules (1979)
    Springer
    Journal of structural chemistry 19 (1979), S. 665-671 
    Details
    ISSN: 1573-8779
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Conclusion The results of the present work indicate that the DFM method can be used successfully to determine the geometric parameters of the ground states of triatomic molecules. The additional possibilities provided by the method are associated with the variation of the parameters of the theory which are not single-valued, in particular the parameters of the mixing of states of the same symmetry of the diatomic fragments. It has also been shown that the correct choice of the model of the molecule is of considerable importance.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00752827
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Diatomics-in-molecules study of LiOH (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 49-56 
    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 diatomics-in-molecules method is applied to calculate the ground state 1A′ potential energy surface for LiOH. Three different sets of polyatomic basis functions are investigated. An adequate description of the surface is obtained only with the set including both neutral and ionic atomic states.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560150106
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    Paper (German National Licenses)
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