Hybrid treatment combining the translation- and rotation-free nuclear orbital plus molecular orbital theory with generator coordinate method: TRF-NOMO/GCM

Keitaro Sodeyama, Hiroaki Nishizawa, Minoru Hoshino, Masato Kobayashi, Hiromi Nakai

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

The translation- and rotation-free nuclear orbital plus molecular orbital (TRF-NOMO) theory was developed in order to accurately determine the nonadiabatic nuclear and electronic wave functions without Born-Oppenheimer approximation. This study presents a hybrid method combining the TRF-NOMO theory with the generator coordinate method (GCM). The TRF-NOMO/GCM treatment is capable of giving the vibrational excited states with high accuracy, as well as improving the ground-state description by inclusion of the many-body effect. Numerical applications of the TRF-NOMO/GCM calculations to an HF molecule confirm its reliability and usefulness.

Original languageEnglish
Pages (from-to)409-415
Number of pages7
JournalChemical Physics Letters
Volume433
Issue number4-6
DOIs
Publication statusPublished - 2007 Jan 12

ASJC Scopus subject areas

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

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