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Calculation of macroscopic first- and third-order optical susceptibilities for the benzene crystal

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dc.contributor.author Reis, H en
dc.contributor.author Raptis, S en
dc.contributor.author Papadopoulos, M en
dc.contributor.author Janssen, R en
dc.contributor.author Theodorou, D en
dc.contributor.author Munn, R en
dc.date.accessioned 2014-03-01T01:13:37Z
dc.date.available 2014-03-01T01:13:37Z
dc.date.issued 1998 en
dc.identifier.uri https://dspace.lib.ntua.gr/xmlui/handle/123456789/12613
dc.subject Dispersion Curve en
dc.subject Electric Field en
dc.subject Environmental Effect en
dc.subject Frequency Dependence en
dc.subject Local Field en
dc.subject Molecular Simulation en
dc.subject Second Harmonic Generation en
dc.subject First Order en
dc.subject Third Harmonic Generation en
dc.title Calculation of macroscopic first- and third-order optical susceptibilities for the benzene crystal en
heal.type journalArticle en
heal.identifier.primary 10.1007/s002140050020 en
heal.identifier.secondary http://dx.doi.org/10.1007/s002140050020 en
heal.publicationDate 1998 en
heal.abstract .  Starting from a set of high-level ab initio frequency-dependent molecular first- and third-order polarizabilities, the macroscopic first-order (linear) and third-order (cubic) susceptibilities of the benzene crystal are calculated. Environmental effects are taken into account using a rigorous local-field theory and are compared with the anisotropic Lorentz field factor approach. The experimentally determined first-order susceptibility of crystalline benzene is accurately reproduced. en
heal.journalName Theoretical Chemistry Accounts en
dc.identifier.doi 10.1007/s002140050020 en


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