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Extended Hartree-Fock (EHF) theory in chemical reactions (1978)

Yamaguchi, K. ; Yoshioka, Y. ; Takatsuka, T. ; [et al.]

Springer

Theoretical chemistry accounts 48 (1978), S. 185-206

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ISSN: 1432-2234

Keywords: Extended Hartree ; Fock orbital, spin and permutation symmetries

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00549018

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