Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 437-442 |
| Number of pages | 6 |
| Journal | Chemical Physics Letters |
| Volume | 290 |
| Issue number | 4-6 |
| Publication status | Published - 1998 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics
Cite this
An extension of ab initio molecular orbital theory to nuclear motion. / Tachikawa, Masanori; Mori, Kazuhide; Nakai, Hiromi; Iguchi, Kaoru.
In: Chemical Physics Letters, Vol. 290, No. 4-6, 1998, p. 437-442.Research output: Contribution to journal › Article
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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
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.
UR - http://www.scopus.com/inward/record.url?scp=0001582309&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0001582309&partnerID=8YFLogxK
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 -