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.
|ジャーナル||Physical Review A - Atomic, Molecular, and Optical Physics|
|出版ステータス||出版済み - 12 1 2003|
All Science Journal Classification (ASJC) codes
- Atomic and Molecular Physics, and Optics