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

Reis, H; Raptis, S; Papadopoulos, M; Janssen, R; Theodorou, D; Munn, R

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