A molecular-orbital theoretical classification of reactions of singlet ground-state molecules |
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| Authors: | Kizashi Yamaguchi Takayuki Fueno Hideo Fukutome |
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| Affiliation: | Department of Chemistry, Faculty of Engineering Science, Osaka University, Toyonaka, Osaka, Japan;Department of Physics, Faculty of Science, Kyoto University, Sakyo, Kyoto, Japan |
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| Abstract: | The reaction mechanisms of molecular systems in the ground singlet state are discriminated with the triplet stability—instability criterion of the restricted Hartree—Fock (RHF) solution for the entire system and with the phase continuity criterion of the highest occupied orbital involved. The criteria used are discussed in relation to the outcomes from the configuration-interaction approach. |
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| Keywords: | To whom correspondence should be addressed. |
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