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- W382098322 abstract "2/..pi..*/sup 2/) excited state of ethylene dissociates into two (/sup 1/A/sub 1/sigma/sup 2/) excited methylenes. It is established that both these dissociations proceed without any barrier in the energy curve. In the ground state, where orbital symmetry is conserved, the ..pi..-bond breaks before the sigma-bond, and the calculated heat of reaction agrees within 6 kcal/mol with the experimental value. In the excited state, where orbital symmetry is not conserved, the nonbonded repulsion between methylene sigma/sup 2/ lone pairs is found to blend into the antibonding character of the excited ethylene, yielding an energy curve that is everywhere repulsive. However, the variation of the HCH angle during the dissociation process is not simple, initially it expands and subsequently it contracts. Quantitative analytical approaches are developed which furnish conceptual interpretations of the orbital changes and configurational changes along the reaction path." @default.
- W382098322 created "2016-06-24" @default.
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- W382098322 date "1975-10-01" @default.
- W382098322 modified "2023-09-26" @default.
- W382098322 title "Multiconfiguration self-consistent field method for many-electron systems and its application to the dissociation of ethylene" @default.
- W382098322 cites W2008844584 @default.
- W382098322 doi "https://doi.org/10.2172/5123461" @default.
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