Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Contribution of the first-order rovibration coupling

Kaito Miyamoto, Minoru Hoshino, Hiromi Nakai

研究成果: Article査読

17 被引用数 (Scopus)

抄録

The translation- and rotation-free nuclear orbital plus molecular orbital (TRF-NOMO) theory was developed to determine nonadiabatic nuclear and electronic wave functions. This study implemented a computational program for the TRF-NOMO method including first-order rotational terms, which corresponds to rovibronic coupling. Numerical assessments of first-order TRF-NOMO Hartree-Fock as well as second-order Møller-Plesset perturbation methods were carried out for several small molecules. The first-order contributions give small corrections in energy. Thus, we confirm that the approximate zeroth-order treatment is sufficient for eliminating the rotational contamination.

本文言語English
ページ(範囲)1544-1550
ページ数7
ジャーナルJournal of chemical theory and computation
2
6
DOI
出版ステータスPublished - 2006 12 1

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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