| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Hellmann, Robert | - |
| dc.contributor.author | Bich, Eckard | - |
| dc.contributor.author | Vogel, Eckhard | - |
| dc.date.accessioned | 2022-10-04T07:48:40Z | - |
| dc.date.available | 2022-10-04T07:48:40Z | - |
| dc.date.issued | 2008-06-07 | - |
| dc.identifier.issn | 1089-7690 | - |
| dc.identifier.issn | 0021-9606 | - |
| dc.description.abstract | A 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.sponsorship | Universität Rostock | - |
| dc.language.iso | eng | - |
| dc.relation.ispartof | The journal of chemical physics : JCP | - |
| dc.title | Ab initio intermolecular potential energy surface and second pressure virial coefficients of methane | - |
| dc.type | Article | - |
| dc.identifier.doi | 10.1063/1.2932103 | - |
| dc.identifier.pmid | 18537418 | - |
| dc.identifier.scopus | 2-s2.0-44849111885 | - |
| dcterms.bibliographicCitation.volume | 128 | - |
| dcterms.bibliographicCitation.issue | 21 | - |
| local.submission.type | only-metadata | - |
| dc.type.article | Scientific Article | - |
| hsu.peerReviewed | ✅ | - |
| item.grantfulltext | none | - |
| item.languageiso639-1 | en | - |
| item.fulltext_s | No Fulltext | - |
| item.openairetype | Article | - |
| item.fulltext | No Fulltext | - |
| crisitem.author.dept | Thermodynamik | - |
| crisitem.author.parentorg | Fakultät für Maschinenbau und Bauingenieurwesen | - |
| Appears in Collections: | 6 - Publication references (without fulltext) of your publications before HSU | |
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