ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.459015
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