Simultaneous determination of nuclear and electronic wave functions without Born-Oppenheimer approximation: Ab initio NO+MO/HF theory

Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

108 被引用数 (Scopus)

抄録

We develop a simultaneous determination method of nuclear and electronic wave functions without the Born-Oppenheimer approximation. We examine two expanding methods, namely, molecular orbital (MO)-type and valence bond (VB)-type expansions for a nuclear orbital, which is a one-particle wave function of a nucleus. The VB-type expansion is shown to be more accurate than the MO-type one because of the local nature of the nuclei. We also investigate the basis function expansion of the nuclear orbital and propose a scheme to determine the orbital exponent for the nuclear basis function. Numerical calculations confirm the accuracy and feasibility of the present method.

本文言語English
ページ(範囲)511-517
ページ数7
ジャーナルInternational Journal of Quantum Chemistry
86
6
DOI
出版ステータスPublished - 2002 2 20

ASJC Scopus subject areas

  • 原子分子物理学および光学
  • 凝縮系物理学
  • 物理化学および理論化学

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