Nuclear orbital plus molecular orbital theory: Simultaneous determination of nuclear and electronic wave functions without Born-Oppenheimer approximation

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Abstract

We review a recent development in a rigorous non-Born-Oppenheimer method, i.e., nuclear orbital plus molecular orbital (NOMO) method, which determines the nuclear and electronic wave functions simultaneously. The NOMO theory is an exact theory for the non-BO problem in principle; for example, full-configuration interaction formulation for a complete configuration space. Hartree-Fock (HF) equations for NOs and MOs are derived for practical calculations. The usage of Gaussian basis functions for NOs is discussed. We formulate the elimination of translational and rotational contaminations in the NOMO method. Further, many-body effect such as nucleus-nucleus (n-n), nucleus-electron (n-e), and electron-electron (e-e) correlations are investigated by applying the second-order Møller-Plesset perturbation theory to the NOMO method. The excited-state theories such as configuration interaction and generator coordinate methods are examined to describe not only electronic but also vibrational excited states.

Original languageEnglish
Pages (from-to)2849-2869
Number of pages21
JournalInternational Journal of Quantum Chemistry
Volume107
Issue number14
DOIs
Publication statusPublished - 2007 Nov 15

Keywords

  • Non-Born-Oppenheimer theory
  • Nuclear orbital plus molecular orbital theory
  • Vibrational state

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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