The Unrestricted Hartree-Fock Theory of Chemical Reactions. V : The Reaction of Three Hydrogens in Isosceles Triangular Conformations

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概要

• 論文の詳細を見る

• A UHF theoretical analysis is carried out for the reaction of three hydrogens in isosceles triangular conformations. It is shown that the UHF ground state of the H_3 system consists of three different "electronic phases"; an RHF configuration in a region of acute triangles, an ASDW configuration in a region of flat triangles and a TSDW configuration in a region near equilateral triangles. The potentials of the UHF states are calculated and their interconnection relation is studied. A configurational analysis in terms of the RHF orbitals is carried out for the UHF states at equilateral triangles. It is shown that the TSDW state is a good approximation to the full CI ground state. The reason for the missing of the Jahn-Teller cusp in the UHF ground state potential is discussed. Importance of spin flipping instabilities in mechanistic characterization of radical reactions is pointed out.

• 理論物理学刊行会の論文
• 1975-12-25

著者

• Fukutome Hideo

  Department Of Physics Faculty Of Science Kyoto University

• Yamaguchi Kizashi

  Department Of Chemistry Faculty Of Engineering Science Osaka University

• FUKUTOME Hideo

  Department of Physics, Faculty of Science, Kyoto University

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