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Extended Hartree-Fock (EHF) theory in chemical reactions

II. Symmetry properties of the EHF wavefunctions constructed by the magnetically ordered general spin orbitals

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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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Authors and Affiliations

  1. Department of Chemistry, Faculty of Engineering Science, Osaka University, Toyonaka, Osaka, Japan

    K. Yamaguchi, Y. Yoshioka, T. Takatsuka & T. Fueno

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  1. K. Yamaguchi
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  2. Y. Yoshioka
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  3. T. Takatsuka
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  4. T. Fueno
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Yamaguchi, K., Yoshioka, Y., Takatsuka, T. et al. Extended Hartree-Fock (EHF) theory in chemical reactions. Theoret. Chim. Acta 48, 185–206 (1978). https://doi.org/10.1007/BF00549018

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  • DOI: https://doi.org/10.1007/BF00549018

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