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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 73, 1991 - Issue 4
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Original Articles

Path integral simulation of the free energy of (Lennard-Jones) neon

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Pages 873-880 | Received 20 Nov 1990, Accepted 08 Jan 1991, Published online: 26 Oct 2007
 

Abstract

The quantum mechanical contribution to the free energy of simple fluids can be conveniently determined by path integral simulation and ‘λ-integration’, choosing the classical fluid as reference system. In this paper the method is applied to liquid Lennard-Jones (LJ) neon. The properties of the quantum mechanical and the classical liquids are compared with each other and with experimental data.

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