Extended Hartree-Fock (EHF) theory in chemical reactions |
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| Authors: | K Yamaguchi Y Yoshioka T Takatsuka T Fueno |
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| Institution: | (1) Department of Chemistry, Faculty of Engineering Science, Osaka University, Toyonaka, Osaka, Japan |
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| Abstract: | The roles of orbital, spin and permutation symmetries in the extended Hartree-Fock (EHF) wavefunction are investigated in relation to the applications of group theory to chemical reactions. The utility of the magnetically ordered set for an extended HF calculation is pointed out. The relative stabilities among linear Hückel and Möbius three-center three-electron (3,3) systems are investigated by the generalized Hartree-Fock (GHF) and EHF methods in order to confirm the reliability of the valence-bond (VB) selection rule for free radical reactions. |
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| Keywords: | Extended Hartree Fock orbital spin and permutation symmetries |
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