### 抄録

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.

元の言語 | English |
---|---|

ページ（範囲） | 437-442 |

ページ数 | 6 |

ジャーナル | Chemical Physics Letters |

巻 | 290 |

発行部数 | 4-6 |

出版物ステータス | Published - 1998 |

### Fingerprint

### ASJC Scopus subject areas

- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics

### これを引用

*Chemical Physics Letters*,

*290*(4-6), 437-442.

**An extension of ab initio molecular orbital theory to nuclear motion.** / Tachikawa, Masanori; Mori, Kazuhide; Nakai, Hiromi; Iguchi, Kaoru.

研究成果: Article

*Chemical Physics Letters*, 巻. 290, 番号 4-6, pp. 437-442.

}

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 -