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  • 1
    Electronic Resource
    Electronic Resource
    Distribution of odd electrons in ground-state molecules (1978)
    Springer
    Theoretical chemistry accounts 48 (1978), S. 175-183 
    Details
    ISSN: 1432-2234
    Keywords: Electron pair splitting ; Odd electrons, distribution of ; Triatomic species ; Diradical character
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A density function D(r) = 2γ(r, r) − tSγ(r, r′)γ(r′, r) dr′, where γ(r, r′) is a spinless first-order density matrix, has been proposed as fundamental formula representing the spatial distribution of odd electrons in molecules. The bonding properties of π electrons in some representative triatomic species have been examined in the light of D(r). The density function can also be used successfully to assess the diradical character of unstable singlet ground-state molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00549017
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    An energy decomposition scheme applicable to strongly interacting systems (1978)
    Springer
    Theoretical chemistry accounts 49 (1978), S. 309-320 
    Details
    ISSN: 1432-2234
    Keywords: Energy decomposition ; Strong interaction ; Coupled interactions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract An energy decomposition scheme useful for the analysis of the coupled types of interactions in strongly interacting systems is developed within the Hartree-Fock approximation. A dominant characteristic of the scheme is that it involves the interactions between vacant orbitals of component molecules, as can be justified from the third-order perturbation theory. On the basis ofab initio molecular orbital calculations, the utility of the scheme is illustrated for the BH3-NH3 complexation and the SN2 reaction of CH4 with H−. It is found that the charge transfer from electron donor (i.e. NH3 or H−) to acceptor (i.e. BH3 or CH4) is strongly coupled with the polarization of the acceptor, to contribute appreciably to the stabilization of the entire system. A specific role of this coupling mode in the progress of reactions is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00552482
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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