Non-Born-Oppenheimer effects predicted by translation-free nuclear orbital plus molecular orbital method

Keitaro Sodeyama, Kaito Miyamoto, Hiromi Nakai

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The nuclear orbital plus molecular orbital (NOMO) theory was developed in order to determine the nonadiabatic nuclear and electronic wave functions without Born-Oppenheimer (BO) approximation. In this study, the translational-free NOMO method is applied to one- and two-electron atomic systems of first-row elements (from H to Ne), which possess no vibrational and rotational motions. We compare the total-energy difference between MO and NOMO calculations with exact non-BO effects and show the importance of the separation of the translational motion for the accuracy of the non-BO effects.

Original languageEnglish
Pages (from-to)72-76
Number of pages5
JournalChemical Physics Letters
Issue number1-3
Publication statusPublished - 2006 Apr 3


ASJC Scopus subject areas

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

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