Comparison of lennard-jones and exponential-six pair potentials for solid argon at low pressure

W. G. Hoover; A. C. Holt; D. R. Shortle; S. G. Gray

doi:10.1063/1.1673217

Comparison of lennard-jones and exponential-six pair potentials for solid argon at low pressure

W. G. Hoover
, A. C. Holt
, D. R. Shortle
, S. G. Gray

Research output: Contribution to journal › Article › peer-review

Abstract

Monte Carlo calculations of thermodynamic properties for solid argon are carried out using both the Lennard-Jones and the exponential-six pair potentials. When quantum corrections are taken into account the calculated energies and pressures derived from the Lennard-Jones potential agree better with experiment. Neither pair potential successfully reproduces the experimental elastic constants.

Original language	English (US)
Pages (from-to)	1782-1784
Number of pages	3
Journal	The Journal of Chemical Physics
Volume	52
Issue number	4
DOIs	https://doi.org/10.1063/1.1673217
State	Published - 1970
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1673217

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title = "Comparison of lennard-jones and exponential-six pair potentials for solid argon at low pressure",

abstract = "Monte Carlo calculations of thermodynamic properties for solid argon are carried out using both the Lennard-Jones and the exponential-six pair potentials. When quantum corrections are taken into account the calculated energies and pressures derived from the Lennard-Jones potential agree better with experiment. Neither pair potential successfully reproduces the experimental elastic constants.",

author = "Hoover, \{W. G.\} and Holt, \{A. C.\} and Shortle, \{D. R.\} and Gray, \{S. G.\}",

year = "1970",

doi = "10.1063/1.1673217",

language = "English (US)",

volume = "52",

pages = "1782--1784",

journal = "The Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "4",

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T1 - Comparison of lennard-jones and exponential-six pair potentials for solid argon at low pressure

AU - Hoover, W. G.

AU - Holt, A. C.

AU - Shortle, D. R.

AU - Gray, S. G.

PY - 1970

Y1 - 1970

N2 - Monte Carlo calculations of thermodynamic properties for solid argon are carried out using both the Lennard-Jones and the exponential-six pair potentials. When quantum corrections are taken into account the calculated energies and pressures derived from the Lennard-Jones potential agree better with experiment. Neither pair potential successfully reproduces the experimental elastic constants.

AB - Monte Carlo calculations of thermodynamic properties for solid argon are carried out using both the Lennard-Jones and the exponential-six pair potentials. When quantum corrections are taken into account the calculated energies and pressures derived from the Lennard-Jones potential agree better with experiment. Neither pair potential successfully reproduces the experimental elastic constants.

UR - https://www.scopus.com/pages/publications/36849099941

UR - https://www.scopus.com/pages/publications/36849099941#tab=citedBy

U2 - 10.1063/1.1673217

DO - 10.1063/1.1673217

M3 - Article

AN - SCOPUS:36849099941

SN - 0021-9606

VL - 52

SP - 1782

EP - 1784

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

IS - 4

ER -

Comparison of lennard-jones and exponential-six pair potentials for solid argon at low pressure

Abstract

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