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 | |
| Publication status | Published - 2001 Sep 7 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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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