TY - JOUR
T1 - Non-Born-Oppenheimer theory for simultaneous determination of vibrational and electronic excited states
T2 - Ab initio NO+MO/CIS theory
AU - Nakai, Hiromi
AU - Sodeyama, Keitaro
AU - Hoshino, Minoru
N1 - Funding Information:
Part of the calculations was performed at the Research Center for Computational Science (RCCS) of the Okazaki National Research Institutes and the Media Network Center (MNC) of Waseda University. Part of this study was supported by a grant-in-aid for Scientific Research on Priority Areas `Molecular Physical Chemistry' from the Japanese Ministry of Education, Culture, Sports, Science, and Technology, and by a Waseda University Grant for Special Research Projects.
PY - 2001/9/7
Y1 - 2001/9/7
N2 - 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.
AB - 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.
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U2 - 10.1016/S0009-2614(01)00836-3
DO - 10.1016/S0009-2614(01)00836-3
M3 - Article
AN - SCOPUS:0000091516
VL - 345
SP - 118
EP - 124
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-2
ER -