A new look at correlation energy in atomic and molecular systems. II. The application of the Green's function Monte Carlo method to LiH

Jules W. Moskowitz, K. E. Schmidt, Michael A. Lee, M. H. Kalos

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Abstract

The potential energy surface of the LiH molecule is calculated using the Green's function Monte Carlo method. The calculated correlation energy is 0.078±0.001 hartree and the binding energy is 2.56 eV. These results are within 6% and 2% of the experimental values, respectively. The Green's function Monte Carlo method is discussed in some detail with particular emphasis on problems of chemical interest.

Original languageEnglish (US)
Pages (from-to)349-355
Number of pages7
JournalThe Journal of chemical physics
Volume77
Issue number1
DOIs
StatePublished - Jan 1 1982

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ASJC Scopus subject areas

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

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