Publication:
Ab initio intermolecular potential energy surface and second pressure virial coefficients of methane

cris.virtual.departmentThermodynamik
cris.virtual.department#PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtual.department#PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtual.departmentbrowseThermodynamik
cris.virtual.departmentbrowseThermodynamik
cris.virtualsource.department96d8e6e1-6361-46c5-ae2c-a84605aadf12
cris.virtualsource.department#PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtualsource.department#PLACEHOLDER_PARENT_METADATA_VALUE#
dc.contributor.authorHellmann, Robert
dc.contributor.authorBich, Eckard
dc.contributor.authorVogel, Eckhard
dc.date.issued2008-06-07
dc.description.abstractA six-dimensional potential energy hypersurface (PES) for two interacting rigid methane molecules was determined from high-level quantum-mechanical ab initio computations. A total of 272 points for 17 different angular orientations on the PES were calculated utilizing the counterpoise-corrected supermolecular approach at the CCSD(T) level of theory with basis sets of aug-cc-pVTZ and aug-cc-pVQZ qualities. The calculated interaction energies were extrapolated to the complete basis set limit. An analytical site-site potential function with nine sites per methane molecule was fitted to the interaction energies. In addition, a semiempirical correction to the analytical potential function was introduced to take into account the effects of zero-point vibrations. This correction includes adjustments of the dispersion coefficients and of a single-parameter within the fit to the measured values of the second virial coefficient B(T) at room temperature. Quantitative agreement was then obtained with the measured B values over the whole temperature range of the measurements. The calculated B values should definitely be more reliable at very low temperatures (T<150 K) than values extrapolated using the currently recommended equation of state.
dc.description.versionNA
dc.identifier.doi10.1063/1.2932103
dc.identifier.issn1089-7690
dc.identifier.issn0021-9606
dc.identifier.pmid18537418
dc.identifier.scopus2-s2.0-44849111885
dc.identifier.urihttps://openhsu.ub.hsu-hh.de/handle/10.24405/14509
dc.language.isoen
dc.relation.journalThe journal of chemical physics : JCP
dc.relation.orgunitUniversität Rostock
dc.rights.accessRightsmetadata only access
dc.titleAb initio intermolecular potential energy surface and second pressure virial coefficients of methane
dc.typeResearch article
dspace.entity.typePublication
hsu.peerReviewed
hsu.uniBibliographyNein
oaire.citation.issue21
oaire.citation.volume128
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