Publication:
Intermolecular potential energy surface and thermophysical properties of the CH₄-N₂ system

cris.virtual.departmentThermodynamik
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cris.virtual.department#PLACEHOLDER_PARENT_METADATA_VALUE#
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cris.virtual.departmentbrowseThermodynamik
cris.virtual.departmentbrowseThermodynamik
cris.virtualsource.department96d8e6e1-6361-46c5-ae2c-a84605aadf12
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cris.virtualsource.department#PLACEHOLDER_PARENT_METADATA_VALUE#
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dc.contributor.authorHellmann, Robert
dc.contributor.authorBich, Eckard
dc.contributor.authorVogel, Eckhard
dc.contributor.authorVesovic, Velisa
dc.date.issued2014-12-14
dc.description.abstractA five-dimensional potential energy surface (PES) for the interaction of a rigid methane molecule with a rigid nitrogen molecule was determined from quantum-chemical ab initio calculations. The counterpoise-corrected supermolecular approach at the CCSD(T) level of theory was utilized to compute a total of 743 points on the PES. The interaction energies were calculated using basis sets of up to quadruple-zeta quality with bond functions and were extrapolated to the complete basis set limit. An analytical site-site potential function with nine sites for methane and five sites for nitrogen was fitted to the interaction energies. The PES was validated by calculating the cross second virial coefficient as well as the shear viscosity and binary diffusion coefficient in the dilute-gas limit for CH₄-N₂ mixtures. An improved PES was obtained by adjusting a single parameter of the analytical potential function in such a way that quantitative agreement with the most accurate experimental values of the cross second virial coefficient was achieved. The transport property values obtained with the adjusted PES are in good agreement with the best experimental data.
dc.description.versionNA
dc.identifier.doi10.1063/1.4902807
dc.identifier.issn1089-7690
dc.identifier.issn0021-9606
dc.identifier.pmid25494743
dc.identifier.scopus2-s2.0-84916209165
dc.identifier.urihttps://openhsu.ub.hsu-hh.de/handle/10.24405/14488
dc.language.isoen
dc.relation.journalThe journal of chemical physics : JCP
dc.relation.orgunitUniversität Rostock
dc.rights.accessRightsmetadata only access
dc.titleIntermolecular potential energy surface and thermophysical properties of the CH₄-N₂ system
dc.typeResearch article
dspace.entity.typePublication
hsu.peerReviewed
hsu.uniBibliographyNein
oaire.citation.issue22
oaire.citation.volume141
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