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• W2029862006 abstract "A complete active space valence bond (CASVB) method with orthogonal and non-orthogonal orbitals is applied to the collinear exchange reaction H+H2→H2+H and the unimolecular dissociation H2CO→H2+CO. The bond nature during the reactions is analyzed using the occupation number (weight) of the valence bond resonance structures. The CASVB descriptions with orthogonal and non-orthogonal orbitals give a similar picture, although the ratio of covalent vs. ionic bonds are quite different. In the H2CO→H2+CO reaction, the CH bond dissociation and HH bond formation occur after passing through the transition state. CASVB gives a clear understanding of reaction mechanisms in terms of competing bonding schemes whose weights change along the intrinsic reaction coordinate." @default.
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• W2029862006 date "1999-04-01" @default.
• W2029862006 modified "2023-10-06" @default.
• W2029862006 title "Complete active space valence bond method applied to chemical reactions" @default.
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• W2029862006 doi "https://doi.org/10.1016/s0166-1280(98)00462-x" @default.
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