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  • 1
    Electronic Resource
    Electronic Resource
    Fragment interaction analysis of structural problems in the framework ofAb initio SCF-MO computations (1981)
    Springer
    Theoretical chemistry accounts 58 (1981), S. 245-255 
    Details
    ISSN: 1432-2234
    Keywords: Fragment interaction analysis ; Structural problems ; Diimide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract We describe here a procedure which allows to extend the application of the quantitative orbital interaction analysis at theab initio SCF-MO level to any kind of orbital interaction. In this new procedure a localization scheme is applied to the fragment MOs obtained with the procedure suggested by Wolfe et al. (JACS99, 1296 (1977)): in this way also the resulting σ-type fragment localized MOs have correct orbital occupancies and can be used for a PMO analysis. In addition the availability of quantitative expressions for the fragment localized MOs allows also to compute the total energy of the system in the absence of the orbital interactions under examination. For illustrative purposes the procedure is applied to the analysis of the factors which determine the preferential stability oftrans overcis diimide.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00553576
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Fragment interaction analysis of structural problems in the framework ofAb initio SCF-MO computations (1981)
    Springer
    Theoretical chemistry accounts 58 (1981), S. 245-255 
    Details
    ISSN: 1432-2234
    Keywords: Fragment interaction analysis ; Structural problems ; Diimide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract We describe here a procedure which allows to extend the application of the quantitative orbital interaction analysis at theab initio SCF-MO level to any kind of orbital interaction. In this new procedure a localization scheme is applied to the fragment MOs obtained with the procedure suggested by Wolfe et al. (JACS99, 1296 (1977)): in this way also the resulting σ-type fragment localized MOs have correct orbital occupancies and can be used for a PMO analysis. In addition the availability of quantitative expressions for the fragment localized MOs allows also to compute the total energy of the system in the absence of the orbital interactions under examination. For illustrative purposes the procedure is applied to the analysis of the factors which determine the preferential stability oftrans overcis diimide.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02426902
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    On the fragmentation modes in PMO analyses (1979)
    Springer
    Theoretical chemistry accounts 53 (1979), S. 269-278 
    Details
    ISSN: 1432-2234
    Keywords: Perturbational MO analyses, fragmentation modes in ∼ ; Disubstituted alkenes
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The molecular species 1,1- and 1,2-disubstituted alkenes have been used as model systems for a comparative discussion of the results obtained with quantitative orbital analyses using different fragmentation modes. It is shown that when indices of the overall energy effects are used, the results of a quantitative orbital analysis are independent of the chosen fragmentation mode. On the other hand, the results of such analysis can depend on the fragmentation mode when indices of partial energy effects are used.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00550281
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
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