Many-body effects in nonadiabatic molecular theory for simultaneous determination of nuclear and electronic wave functions: Ab initio NOMO/MBPT and CC methods

Hiromi Nakai, Keitaro Sodeyama

Research output: Contribution to journalArticle

72 Citations (Scopus)

Abstract

The ab initio nuclear orbital molecular orbital/many-body perturbation theory (NOMO/MBPTn), CCD, and BD methods to treat many-body effects in the non-BO molecular theory were developed. Thus, both algebraic and diagrammatic formulations were proposed. From the analysis of the numerical results by the NOMO/MBPT calculations, the electron-nucleus correlation was found to be more important than the nucleus-nucleus one.

Original languageEnglish
Pages (from-to)1119-1127
Number of pages9
JournalJournal of Chemical Physics
Volume118
Issue number3
DOIs
Publication statusPublished - 2003 Jan 15

ASJC Scopus subject areas

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

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