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  • 1
    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
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Electronic structures of the S2O and S3 isomers: an ab initio CI study (1988)
    Springer
    Theoretical chemistry accounts 73 (1988), S. 123-134 
    Details
    ISSN: 1432-2234
    Keywords: Disulfur oxide (S2O) ; Thiozone (S3) ; Vertical excitation ; Ring closure ; CI calculations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The electronic structures of the S2O and S3 isomers have been dealt with by the multireference double-excitation (MRD) configuration-interaction (CI) calculations, using contracted [5s3p1d] and [4s2p1d] basis functions for the S and O atoms, respectively. The ground-state geometries for the SOS (symmetric chain), S2O (symmetric ring) and SSO (unsymmetric chain) are optimized, and their vertical singlet excitation energies are calculated. It is found that SSO is the most stable of the three isomers and that the ground state (1A1) of the S2O (ring) is correlated with the excited states of SOS (21A1) and SSO (31A′). The chain and ring isomers of S3 have been treated in a similar manner. Energetics for the ring closure of the O3, SO2, SSO and S3 chain molecules are discussed on a unified ground.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00528199
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    Paper (German National Licenses)
    Fulltext
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