Abstract
A forward-backward semiclassical dynamics (FBSD) methdology that uses a pair-product approximation of the coherent state density was developed. This method was applied to quantum self-diffusion in liquid para-hydrogen, where the calculated results were in excellent agreement with experimental values and other theoretical approximations at temperatures higher than 20 K. Thus, the diffusion constant obtained by the PP-FBSD method deviate somewhat from the experimental value as the temperature of the system decreases further due to the deterioration of the single-bead PP approximation.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 8592-8605 |
| Number of pages | 14 |
| Journal | Journal of Chemical Physics |
| Volume | 119 |
| Issue number | 16 |
| DOIs | |
| State | Published - Oct 22 2003 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry