TY - JOUR
T1 - An extension of ab initio molecular orbital theory to nuclear motion
AU - Tachikawa, Masanori
AU - Mori, Kazuhide
AU - Nakai, Hiromi
AU - Iguchi, Kaoru
N1 - Funding Information:
The authors acknowledge the Nihon SGI-Cray K.K. computer system. One of the authors (MT) acknowledges the fellowship of the Japan Society for the Promotion of Science. Part of this study was supported by a Grant-in-Aid for Scientific Research from the Japanese Ministry of Education, Science and Culture, and by a Grant of Research Group B from the Advanced Research Center for Science and Engineering, Waseda University.
PY - 1998
Y1 - 1998
N2 - We propose an extension of the quantum chemical molecular orbital (MO) method to describe the nuclear motion. Both electronic and nuclear wavefunctions are simultaneously solved with the full variational MO method, by which exponents and centers of gaussian-type function (GTF) basis sets are optimized as well as the linear combination of GTF coefficients. Applications of the method to [F-; e+], FH and FD systems are carried out. The calculated bond lengths and harmonic frequencies agree well with the experimental values.
AB - We propose an extension of the quantum chemical molecular orbital (MO) method to describe the nuclear motion. Both electronic and nuclear wavefunctions are simultaneously solved with the full variational MO method, by which exponents and centers of gaussian-type function (GTF) basis sets are optimized as well as the linear combination of GTF coefficients. Applications of the method to [F-; e+], FH and FD systems are carried out. The calculated bond lengths and harmonic frequencies agree well with the experimental values.
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U2 - 10.1016/S0009-2614(98)00519-3
DO - 10.1016/S0009-2614(98)00519-3
M3 - Article
AN - SCOPUS:0001582309
VL - 290
SP - 437
EP - 442
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -