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

doi:10.1016/S0009-2614(01)00836-3

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

School of Advanced Science and Engineering

Research output: Contribution to journal › Article

55 Citations (Scopus)

Abstract

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 language	English
Pages (from-to)	118-124
Number of pages	7
Journal	Chemical Physics Letters
Volume	345
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(01)00836-3
Publication status	Published - 2001 Sep 7

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ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Cite this

Nakai, H., Sodeyama, K., & Hoshino, M. (2001). Non-Born-Oppenheimer theory for simultaneous determination of vibrational and electronic excited states: Ab initio NO+MO/CIS theory. Chemical Physics Letters, 345(1-2), 118-124. https://doi.org/10.1016/S0009-2614(01)00836-3

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10.1016/S0009-2614(01)00836-3