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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry