Molecular-dynamics study of atomic motions in water
Abstract
Using a flexible version of a rigid-molecule model of water we have analyzed the velocity autocorrelation functions to investigate the effect of the liquid milieu on the high-frequency internal modes of molecular motion. The calculations have been made at 1 g cm-3 and at 250, 325, and 375 K. Good agreement with experimentally determined pair correlations has also been found.
- Publication:
-
Physical Review B
- Pub Date:
- March 1985
- DOI:
- 10.1103/PhysRevB.31.2643
- Bibcode:
- 1985PhRvB..31.2643T
- Keywords:
-
- 61.20.Ja;
- 61.20.Lc;
- 61.20.Qg;
- Computer simulation of liquid structure;
- Time-dependent properties;
- relaxation;
- Structure of associated liquids: electrolytes molten salts etc.