Universität zu Köln

Van Tat, Pham and Deiters, Ulrich K. ORCID: 0000-0001-7669-5847 (2019). Calculation of cross second virial coefficients using ab initio intermolecular potential energy surfaces for dimer H-2-N-2. Chem. Phys., 517. S. 208 - 222. AMSTERDAM: ELSEVIER. ISSN 1873-4421

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Abstract

The ab initio intermolecular pair potentials of dimerH(2)-N-2 were calculated from all constructed orientations, using the level of the theory CCSD(T) and basis sets aug-cc-pVmZ (m = 2, 3, 4, 23, 24, 34). The complete basis sets limit aug-cc-pVmZ (m = 23, 24, 34) were extrapolated by ab initio interaction energies at the level of the theory CCSD(T) with correlation-consistent basis sets aug-cc-pVmZ (m = 2, 3, 4). Then the quantum mechanical results were used for developing two new 5-site intermolecular potential functions by fitting ab initio intermolecular energies of dimer H-2-N-2. The ab initio fitted intermolecular potentials are used in standard thermodynamic relationships to get the cross second virial coefficients B-12(T) of the hydrogen-nitrogen mixture. The calculated results are in good agreement with the experimental data.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Van Tat, Pham UNSPECIFIED UNSPECIFIED UNSPECIFIED Deiters, Ulrich K. UNSPECIFIED orcid.org/0000-0001-7669-5847 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-158956
DOI:	10.1016/j.chemphys.2018.10.016
Journal or Publication Title:	Chem. Phys.
Volume:	517
Page Range:	S. 208 - 222
Date:	2019
Publisher:	ELSEVIER
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; EQUATION-OF-STATE; THERMODYNAMIC PROPERTIES; QUANTUM CORRECTIONS; NEON; PREDICTION; LIQUID; KRYPTON; ARGON; EQUILIBRIA Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/15895