Enhanced hyperpolarizability via electron correlations in donor-σ-acceptor systems

Yuuichi Orimoto, Yuriko Aoki

研究成果: Contribution to journalArticle査読

12 被引用数 (Scopus)

抄録

Ab initio second-order Møller-Plesset perturbation theory (MP2) through-space (TS)-through-bond (TB) interaction analysis was applied to elucidate the unique properties observed in zwitterionic molecule 1. The analysis proposed that the σ conjugation between acceptor and donor through bonds causes the dependence of the perturbation term between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) in MP2 calculations on electric fields, making the β value remarkably large.

本文言語英語
ジャーナルPhysical Review A - Atomic, Molecular, and Optical Physics
68
6
出版ステータス出版済み - 12 1 2003
外部発表はい

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics

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