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• W2003014977 abstract "The morphology of the dynamic electron transfer characteristic of chemical reaction dynamics has been studied by introducing the new criterion of an isomorphism of the manifold of electron orbitals at the different points of the reaction coordinate. This criterion is a natural development of the famous Amos–Hall corresponding orbital. Natural orbitals are obtained from the dynamic Fock equation, then it is possible to describe the electronic process of a chemical reaction by the way that the occupation number of an electron orbital changes within the electron orbital manifold which is constructed to have isomorphic equivalency along the reaction coordinate. The electronic process accompanying the chemical reaction CH3+HF → CH4+F has been studied as a demonstration of the present theory. The electron orbital which is transformed by the new criterion is strongly localized, though the transformation operator itself does not contain any explicit localization terms, such as self-energy integrals. The transition of the occupation number inherent to the spatially clamped orbital is clearly demonstrated, and gives a new interpretation of the electronic process of the reaction mechanism. This has also been analyzed in the light of the dynamic electron transfer and dynamic spin transfer characteristic of a chemical reaction." @default.
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• W2003014977 date "1985-12-15" @default.
• W2003014977 modified "2023-09-25" @default.
• W2003014977 title "Morphology of dynamic electron transfer characteristic of chemical reaction dynamics" @default.
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• W2003014977 doi "https://doi.org/10.1063/1.449860" @default.
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