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

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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.

Original languageEnglish
Pages (from-to)118-124
Number of pages7
JournalChemical Physics Letters
Issue number1-2
Publication statusPublished - 2001 Sep 7


ASJC Scopus subject areas

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

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