A new look at correlation energy in atomic and molecular systems. II. The application of the Green’s function Monte Carlo method to LiH
1982; American Institute of Physics; Volume: 77; Issue: 1 Linguagem: Inglês
10.1063/1.443612
ISSN1520-9032
AutoresJules W. Moskowitz, K. E. Schmidt, Michael A. Lee, M. H. Kalos,
Tópico(s)Phase Equilibria and Thermodynamics
ResumoThe 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.
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