dc.contributor.author | Davari, Nazanin | |
dc.contributor.author | Daub, Christopher David | |
dc.contributor.author | Åstrand, Per-Olof | |
dc.contributor.author | Unge, Mikael | |
dc.date.accessioned | 2017-08-24T12:08:56Z | |
dc.date.available | 2017-08-24T12:08:56Z | |
dc.date.created | 2015-09-04T15:32:46Z | |
dc.date.issued | 2015 | |
dc.identifier.citation | Journal of Physical Chemistry B. 2015, 119 (35), 11839-11845. | nb_NO |
dc.identifier.issn | 1520-6106 | |
dc.identifier.uri | http://hdl.handle.net/11250/2451751 | |
dc.description.abstract | Local electric field factors are calculated for liquid benzene by combining molecular dynamic simulations with a subsequent force-field model based on a combined charge-transfer and point-dipole interaction model for the local field factor. The local field factor is obtained as a linear response of the local field to an external electric field, and the response is calculated at frequencies through the first absorption maximum. It is found that the largest static local field factor is around 2.4, while it is around 6.4 at the absorption frequency. The linear susceptibility, the dielectric constant, and the first absorption maximum of liquid benzene are also studied. The electronic contribution to the dielectric constant is around 2.3 at zero frequency, in good agreement with the experimental value around 2.2, while it increases to 6.3 at the absorption frequency. The π → π* excitation energy is around 6.0 eV, as compared to the gas-phase value of around 6.3 eV, while the experimental values are 6.5 and 6.9 eV for the liquid and gas phase, respectively, demonstrating that the gas-to-liquid shift is well-described. | nb_NO |
dc.language.iso | eng | nb_NO |
dc.publisher | American Chemical Society | nb_NO |
dc.rights | Navngivelse-Ikkekommersiell 4.0 Internasjonal | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc/4.0/deed.no | * |
dc.title | Local Field Factors and Dielectric Properties of Liquid Benzene | nb_NO |
dc.type | Journal article | nb_NO |
dc.type | Peer reviewed | nb_NO |
dc.description.version | publishedVersion | nb_NO |
dc.source.pagenumber | 11839-11845 | nb_NO |
dc.source.volume | 119 | nb_NO |
dc.source.journal | Journal of Physical Chemistry B | nb_NO |
dc.source.issue | 35 | nb_NO |
dc.identifier.doi | 10.1021/acs.jpcb.5b07043 | |
dc.identifier.cristin | 1262078 | |
dc.relation.project | Norges forskningsråd: 200631 | nb_NO |
dc.relation.project | Notur/NorStore: nn2920k | nb_NO |
dc.description.localcode | This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes. | nb_NO |
cristin.unitcode | 194,66,25,0 | |
cristin.unitname | Institutt for kjemi | |
cristin.ispublished | true | |
cristin.fulltext | original | |
cristin.qualitycode | 2 | |