ISSN:
1432-2234
Schlagwort(e):
Energy decomposition
;
Strong interaction
;
Coupled interactions
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
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.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF00552482
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