Abstract
A series of molecular dynamics (MD) calculations of Ar hydrate were carried out to investigate the structure and dynamics of doubly occupied Ar hydrate. It was found that the cubic structure is distorted in doubly occupied Ar hydrates. In N2 hydrate double occupancy in the large cages preceded the full occupation of the small cages.
| Original language | English |
|---|---|
| Pages (from-to) | 9414-9420 |
| Number of pages | 7 |
| Journal | Journal of Chemical Physics |
| Volume | 115 |
| Issue number | 20 |
| DOIs | |
| Publication status | Published - Nov 22 2001 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry