REACTION-PATH ZERO-POINT ENERGY FROM DIFFUSION MONTE-CARLO CALCULATIONS
A general diffusion quantum Monte Carlo method is described for accurately calculating the zero-point energy of the vibrations orthogonal to a reaction path in a polyatomic system. The method fully takes into account anharmonic and mode-mode coupling effects. The algorithm is applied to the OH+H 2→H...
| Main Authors: | , , |
|---|---|
| 格式: | Journal article |
| 出版: |
1995
|