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
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 -