Universität zu Köln

Deiters, Ulrich K. ORCID: 0000-0001-7669-5847 (2015). Calculation of intermolecular potentials for H-2-H-2 and H-2-O-2 dimers ab initio and prediction of second virial coefficients. Chem. Phys., 457. S. 171 - 180. AMSTERDAM: ELSEVIER SCIENCE BV. ISSN 1873-4421

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Abstract

The intermolecular interaction potentials of the dimers H-2-H-2 and H-2-O-2 were calculated from quantum mechanics, using coupled-cluster theory CCSD(T) and correlation-consistent basis sets aug-cc-pVmZ (m = 2, 3); the results were extrapolated to the basis set limit aug-cc-pV23Z. The interaction energies were corrected for the basis set superposition error with the counterpoise scheme. For comparison also Moller-Plesset perturbation theory (at levels 2-4) with the basis sets aug-cc-pVTZ were considered, but the results proved inferior. The quantum mechanical results were used to construct analytical pair potential functions. From these functions the second virial coefficients of hydrogen and the cross virial coefficients of the hydrogen-oxygen system were obtained by integration; in both cases corrections for quantum effects were included. The results agree well with experimental data, if available, or with empirical correlations. (C) 2015 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Deiters, Ulrich K. UNSPECIFIED orcid.org/0000-0001-7669-5847 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-396340
DOI:	10.1016/j.chemphys.2015.05.025
Journal or Publication Title:	Chem. Phys.
Volume:	457
Page Range:	S. 171 - 180
Date:	2015
Publisher:	ELSEVIER SCIENCE BV
Place of Publication:	AMSTERDAM
ISSN:	1873-4421
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; THERMODYNAMIC PROPERTIES; QUANTUM CORRECTIONS; PHASE-EQUILIBRIA; ENERGY SURFACE; BASIS-SETS; NEON; ARGON; LIQUID; STATE Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/39634