Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Application of Møller-Plesset perturbation theory

Minoru Hoshino, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

31 被引用数 (Scopus)

抄録

The translation- and rotation-free nuclear orbital plus molecular orbital (TRF-NOMO) theory was developed to determine the nonadiabatic nuclear and electronic wave functions. This study presents a formulation of TRF-NOMO second-order Møller-Plesset (MP2) perturbation and Epstein-Nesbet (EN) theory with the use of the TRF Hamiltonian. Numerical assessment of the TRF-NOMO/MP2 and EN is performed for several molecules. We confirm the importance of the elimination of translational and rotational motions in the many-body calculations.

本文言語English
論文番号194110
ジャーナルJournal of Chemical Physics
124
19
DOI
出版ステータスPublished - 2006 5 21

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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