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The effect of density variation on the structure of liquid hydrogen chloride. A Monte Carlo study.
- Source :
-
Journal of Chemical Physics . 8/15/1990, Vol. 93 Issue 4, p2357. 7p. - Publication Year :
- 1990
-
Abstract
- An intermolecular potential for liquid hydrogen chloride is derived from ab initio calculations and is further refined by using solid state properties. The potential function includes a two-center Lennard-Jones term, a six-center point charge model and many-body polarization forces. Monte Carlo calculations are performed for two densities (ρ=0.85 g/cm3, 0.50 g/cm3) at two temperatures (T=25 °C, 100 °C). The relative importance of the various contributions to the intermolecular potential are elucidated by comparison to neutron diffraction experiments. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 93
- Issue :
- 4
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 7664988
- Full Text :
- https://doi.org/10.1063/1.459015