An energy decomposition scheme applicable to strongly interacting systems |
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Authors: | Shigeru Nagase Takayuki Fueno Shinichi Yamabe Kazuo Kitaura |
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Institution: | (1) Department of Chemistry, Faculty of Engineering Science, Osaka University, Toyonaka, 560 Osaka, Japan;(2) Department of Chemistry, Nara University of Education, Takabatake-cho, 630 Nara, Japan;(3) Department of Chemistry, Osaka City University, Sumiyoshi-ku, 558 Osaka, Japan |
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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. |
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Keywords: | Energy decomposition Strong interaction Coupled interactions |
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