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The effect of density variation on the structure of liquid hydrogen chloride. A Monte Carlo study (1990)

Steinhauser, O. ; Boresch, S. ; Bertagnolli, H.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 93 (1990), S. 2357-2363

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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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