An extension of ab initio molecular orbital theory to nuclear motion

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

204 Citations (Scopus)


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 languageEnglish
Pages (from-to)437-442
Number of pages6
JournalChemical Physics Letters
Issue number4-6
Publication statusPublished - 1998

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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