Deiters, Ulrich K. ORCID: 0000-0001-7669-5847 (2017). Calculation of second virial coefficients using ab initio intermolecular pair potentials for F-2-F-2 and H-2-F-2 dimers. Chem. Phys., 485. S. 67 - 81. AMSTERDAM: ELSEVIER SCIENCE BV. ISSN 1873-4421

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Abstract

The ab initio intermolecular pair potentials of dimers F-2 -F-2 and H-2 -F-2 were calculated from all constructed orientations, using the level of theory CCSD(T) and basis sets aug-cc-pVmZ (m = 2, 3, 23). The complete basis set limit aug-cc-pV23Z was extrapolated by ab initio interactioh energies at the level of theory CCSD(T) with two basis sets aug-cc-pVmZ (m = 2, 3). Then the quantum mechanical results were used for constructing two new 5 -site potential functions by fitting ab initio energies of dimers F-2 -F-2 and H-2 F-2. The correlation between ab initio and the fitted ab initio energies of 5 -site pair potentials for dimers F-2 -F-2 and H-2 -F-2 is appeared by fitness values R-2 in range 0.99749-0.99997. The fitted potentials were used in standard thermodynamic relations to obtain the second virial coefficients and the results were compared to experimental data. (C) 2017 Elsevier B.V. All rights reserved.

Item Type: Journal Article
Creators:
CreatorsEmailORCIDORCID Put Code
Deiters, Ulrich K.UNSPECIFIEDorcid.org/0000-0001-7669-5847UNSPECIFIED
URN: urn:nbn:de:hbz:38-237996
DOI: 10.1016/j.chemphys.2017.01.003
Journal or Publication Title: Chem. Phys.
Volume: 485
Page Range: S. 67 - 81
Date: 2017
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:
KeywordsLanguage
MONTE-CARLO SIMULATIONS; VAPOR-LIQUID-EQUILIBRIA; ENERGY SURFACE; THERMODYNAMIC PROPERTIES; PHASE-EQUILIBRIA; QUANTUM CORRECTIONS; BRANCHED ALKANES; BASIS-SETS; F-2 DIMER; NEONMultiple languages
Chemistry, Physical; Physics, Atomic, Molecular & ChemicalMultiple languages
Refereed: Yes
URI: http://kups.ub.uni-koeln.de/id/eprint/23799

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