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

Authors

  • Hiromi Nakai

    Corresponding author
    1. Department of Chemistry, School of Science and Engineering, Waseda University, Tokyo 169-8555, Japan
    • Department of Chemistry, School of Science and Engineering, Waseda University, Tokyo 169-8555, Japan
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Abstract

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. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001

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