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

Yuuichi Orimoto, Yuriko Aoki

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

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.

Original languageEnglish
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume68
Issue number6
Publication statusPublished - Dec 1 2003
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics

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