Theory of molecular deformation due to the vibronic interaction between two closely-spaced electronic levels. I.

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概要

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• An theoretical investigation was made of the vibronic interaction between two electronic levels which are degenerate or nearly degenerate. Within the mean field approximation we derive a simplified effective Hamiltonian to analyze the problem of bond distortion of a molecule; the effective Hamiltonian is diagonalized by a linear canonical transformation of electronic operators. Thermodynamic arguments predict a possibility for appearance of a distorted phase below a characteristic temperature. The distorted phase is realized under a sufficiently strong coupling condition in a non-degenerate case, but under an arbitrarily small coupling condition in a degenerate case. The shift of electronic spectrum, the stabilization energy of the distortion, and thermodynamic quantities are expressed in terms of the parameters associated with the Hamiltonian. Change in electromagnetic properties due to the distortion is discussed. Magnitudes of the bond distortion and energy stabilization in the ground state are numerically estimated for cyclobutadiene, with results in good agreement with literature values.

• 公益社団法人 日本化学会の論文

著者

• Kimura Minoru

  Department Of Dna Biology School Of Medicine Tokai University

• Aono Shigeyuki

  Department Of Chemistry College Of Arts And Sciences Chiba University

• Nishikawa Kiyoshi

  Department Of Chemistry Faculty Of Science Kanazawa University

• Aono Shigeyuki

  Department of Chemistry, Faculty of Science, Kanazawa University

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