An extension of ab initio molecular orbital theory to nuclear motion

Masanori Tachikawa*, Kazuhide Mori, Hiromi Nakai, Kaoru Iguchi

*この研究の対応する著者

研究成果: Article査読

183 被引用数 (Scopus)

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.

本文言語English
ページ(範囲)437-442
ページ数6
ジャーナルChemical Physics Letters
290
4-6
DOI
出版ステータスPublished - 1998

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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