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  • 1980-1984  (2)
  • Computational Chemistry and Molecular Modeling  (2)
  • LiBO
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  • 1
    Electronic Resource
    Electronic Resource
    Possible generalization of the optimized diatomics-in molecules theory: Further studies of the diatomic state mixing parameter adjustment (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 679-687 
    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 generalization of optimized diatomics-in-molecules method that provides an accurate treatment of overlap integrals is presented. The possibilities of the method to reproduce potential surfaces of the 4B2, 2B2, and 2A1 states of the H3 molecule are investigated. It is shown that satisfactory results can be achieved only for a single state under consideration, but not for the three states simultaneously.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560170409
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Treatment of excited states in the CASSCF method: Application to BO (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 655-667 
    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 CASSCF method has been applied to some excited states of the BO molecule. Only portions of the full potential curves could be obtained with the help of the usual two-step procedure. It was possible to complete the curves and to consider other excited states by using an averaged field technique. In this approach the energies were computed with orbitals that were self-consistently determined with first- and second-order density matrices averaged over several states.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200308
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
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