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  • 1
    Electronic Resource
    Electronic Resource
    Population analysis based on occupation numbers of modified atomic orbitals (MAOs) (1976)
    Springer
    Theoretical chemistry accounts 42 (1976), S. 33-45 
    Details
    ISSN: 1432-2234
    Keywords: Population analysis ; Occupation numbers ; Modified AOs
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A new interpretational scheme is proposed for the analysis of molecular wavefunctions. Starting from the molecular density operator we first construct a minimal set of MAOs from the requirement that the MOs can be represented as closely as possible by the MAOs. We then use the MAOs to compute atomic occupation numbers N and shared electron numbers σ. The molecular density is then discussed in terms of N and σ. This approach has the following advantages: 1) it is generally applicable, 2) the quantities N and σ are virtually basis set independent, 3) the quantities N and σ fulfil the intuitively expected boundary conditions, 4) the simultaneous consideration of N and σ allows for a more reliable description of chemical bonding than consideration of atomic charges only.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00548289
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Population analysis based on occupation numbers II. Relationship between shared electron numbers and bond energies and characterization of hypervalent contributions (1985)
    Springer
    Theoretical chemistry accounts 68 (1985), S. 231-245 
    Details
    ISSN: 1432-2234
    Keywords: Population analysis ; Bond energies ; Hypervalency
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The population analysis based on occupation numbers, originally proposed by Davidson, is briefly reviewed. A new way is proposed to determine modified AOs and to characterize hypervalent contributions. This is discussed in application to the molecules NSF, NSF3, SF6, OPCl, OPCl2, O2PCl, SO2, ClO 4 − . It is the main objective of this work to investigate the connection between shared electron numbers σ — considered as a measure of covalent bond strength — and bond energies, σ is found to be a reliable measure of bond energies.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00526774
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    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    A theoretical study of structure and bonding of chlorinated silaethanes and 1,3-disilapropanes (1989)
    Springer
    Theoretical chemistry accounts 75 (1989), S. 99-110 
    Details
    ISSN: 1432-2234
    Keywords: Carbosilanes ; Structure ; Bonding ; Population analysis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Results of extended basis set treatments on the SCF level of theory are reported for all C-chlorinated, Si-chlorinated, symmetrically C- and Si-chlorinated silaethanes, and some chlorinated 1,3-disilapropanes. These molecules are considered as models for carbosilane compounds in general. Computed geometric structure constants are in good agreement with experiment as far as a comparison is possible. The stability and reactivity of molecules considered is discussed by means of computed bond distances, isodesmic reaction energies, and especially by results of population analysis. Si-chlorination yields a stabilization of the Si-C skeleton in carbosilanes whereas C-chlorination reduces this stability to a large extent.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00527712
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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