Dynamic electron correlation effect on conical intersections in photochemical ring-opening reaction of cyclohexadiene: MS-CASPT2 study

Toshifumi Mori, Shigeki Kato

研究成果: Contribution to journalArticle査読

43 被引用数 (Scopus)

抄録

A method to locate minimum energy conical intersection (MECI) points with the analytical derivative technique for multistate complete active space second-order perturbation theory is presented. The photochemical ring-opening reaction of cyclohexadiene (CHD) is revisited to examine the effect of dynamic electron correlation on MECI properties. The geometries as well as potential energy landscapes of CHD are found to change remarkably. The energy difference gradient (g) and interstate coupling (h) vectors consisting the branching plane of MECI are also strongly affected. These results indicate the importance of accurate potential energy surfaces for fully understanding photochemical reactions.

本文言語英語
ページ(範囲)97-100
ページ数4
ジャーナルChemical Physics Letters
476
1-3
DOI
出版ステータス出版済み - 7 7 2009
外部発表はい

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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