Solvent electronic polarization effect on the electronic transitions in solution: Charge polarizable reference interaction site model self-consistent field approach

Kazunari Naka, Akihiro Morita, Shigeki Kato

研究成果: ジャーナルへの寄稿学術論文査読

14 被引用数 (Scopus)

抄録

Effect of the electronic polarization in solvent on the solvatochromic shift for the excitation energy of solute molecule is studied by the reference interaction site model self-consistent field (RISM-SCF) method. The electronic polarization in solvent molecule is represented by the charge response kernel (CRK) obtained by ab initio calculations. Employing the CRK, a charge polarizable RISM-SCF method is proposed for describing the electronic structure of solute molecules in solution and estimating the excitation energies. The excitation energy for nπ* transition of acetone is calculated in CH3CN, CHCl3, CCl4, and CS2 solvents and the solvent electronic polarization effect on the solvation shift is examined. As a result, a blue shifts of 1225, 675, 166, and 92 cm-1 is obtained in those solvents. Furthermore, the solvation shifts in the transitions to the 11B1, 11B2, and 21A1 states of pyridine are evaluated in the same solvents. A blue shift is observed for the 11β1← 11A1 transition in all the solvent, while the 21A1 ← 11A1 one shows a red shift.

本文言語英語
ページ(範囲)481-491
ページ数11
ジャーナルJournal of Chemical Physics
111
2
DOI
出版ステータス出版済み - 1999 7月 8

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