Non-Born-Oppenheimer theory for simultaneous determination of vibrational and electronic excited states: Ab initio NO+MO/CIS theory

Hiromi Nakai, Keitaro Sodeyama, Minoru Hoshino

研究成果: Article査読

56 被引用数 (Scopus)

抄録

The NO+MO/HF theory has been previously proposed to determine the nuclear and electronic wave functions in the ground state without the Born-Oppenheimer approximation. In this study, we apply the configuration interaction method with single particle excitation operators to the NO+MO/HF wave function. This method, named NO+MO/CIS method, gives not only the electronic excited state but also the vibrational excited state. Numerical applications of the NO+MO/CIS method to H2, D2, T2, and H3+ molecules are performed and confirm its accuracy and feasibility.

本文言語English
ページ(範囲)118-124
ページ数7
ジャーナルChemical Physics Letters
345
1-2
DOI
出版ステータスPublished - 2001 9 7

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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