Universität zu Köln

Deiters, Ulrich K. ORCID: 0000-0001-7669-5847 and Sadus, Richard J. (2019). Two-body interatomic potentials for He, Ne, Ar, Kr, and Xe from ab initio data. J. Chem. Phys., 150 (13). MELVILLE: AMER INST PHYSICS. ISSN 1089-7690

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Abstract

A new method is reported for developing accurate two-body interatomic potentials from existing ab initio data. The method avoids the computational complexity of alternative methods without sacrificing accuracy. Two-body potentials are developed for He, Ne, Ar, Kr, and Xe, which accurately reproduce the potential energy at all inter-atomic separations. Monte Carlo simulations of the pressure, radial distribution function, and isochoric heat capacity using the simplified potential indicate that the results are in very close, and sometimes almost indistinguishable, agreement with more complicated current state-of-the-art two-body potentials. Published under license by AIP Publishing.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Deiters, Ulrich K. UNSPECIFIED orcid.org/0000-0001-7669-5847 UNSPECIFIED Sadus, Richard J. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-150930
DOI:	10.1063/1.5085420
Journal or Publication Title:	J. Chem. Phys.
Volume:	150
Number:	13
Date:	2019
Publisher:	AMER INST PHYSICS
Place of Publication:	MELVILLE
ISSN:	1089-7690
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Physical Chemistry
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language MONTE-CARLO SIMULATIONS; THERMOPHYSICAL PROPERTIES; ENERGY CURVE; ATOM PAIR; MOLECULAR-DYNAMICS; THERMODYNAMIC PROPERTIES; DILUTE HELIUM; LIQUID ARGON; TRIPLE POINT; GAS Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/15093