An extension of ab initio molecular orbital theory to nuclear motion

Masanori Tachikawa, Kazuhide Mori, Hiromi Nakai, Kaoru Iguchi

研究成果: Article

174 引用 (Scopus)

抜粋

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
290
発行部数4-6
DOI
出版物ステータスPublished - 1998

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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