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 language | English (US) |
---|---|
Pages (from-to) | 349-355 |
Number of pages | 7 |
Journal | The Journal of chemical physics |
Volume | 77 |
Issue number | 1 |
DOIs | |
State | Published - Jan 1 1982 |
Externally published | Yes |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry