Investigation of the linear and second-order nonlinear optical properties of molecular crystals within the local field theory

2013
journal article
article
39
cris.lastimport.wos2024-04-09T19:03:58Z
dc.abstract.enIn this paper it is shown that modest calculations combining first principles evaluations of the molecular properties with electrostatic interaction schemes to account for the crystal environment effects are reliable for predicting and interpreting the experimentally measured electric linear and second-order nonlinear optical susceptibilities of molecular crystals within the experimental error bars. This is illustrated by considering two molecular crystals, namely: 2-methyl-4-nitroaniline and 4-(N,N-dimethylamino)-3-acetamidonitrobenzene. Three types of surrounding effects should be accounted for (i) the polarization due to the surrounding molecules, described here by static electric fields originating from their electric dipoles or charge distributions, (ii) the intermolecular interactions, which affect the geometry and particularly the molecular conformation, and (iii) the screening of the external electric field by the constitutive molecules. This study further highlights the role of electron correlation on the linear and nonlinear responses of molecular crystals and the challenge of describing frequency dispersion.pl
dc.affiliationWydział Chemii : Zakład Krystalochemii i Krystalofizykipl
dc.contributor.authorSeidler, Tomasz - 106182 pl
dc.contributor.authorStadnicka, Katarzyna - 132048 pl
dc.contributor.authorChampagne, Benoîtpl
dc.date.accessioned2015-06-08T11:44:14Z
dc.date.available2015-06-08T11:44:14Z
dc.date.issued2013pl
dc.description.admin[AB] Stadnicka, Katarzyna [SAP11004149] 50000141pl
dc.description.number11pl
dc.description.volume139pl
dc.identifier.articleid114105pl
dc.identifier.doi10.1063/1.4819769pl
dc.identifier.eissn1089-7690pl
dc.identifier.eissn1520-9032pl
dc.identifier.issn0021-9606pl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/8977
dc.languageengpl
dc.language.containerengpl
dc.rights.licenceBez licencji otwartego dostępu
dc.source.integratorfalse
dc.subtypeArticlepl
dc.titleInvestigation of the linear and second-order nonlinear optical properties of molecular crystals within the local field theorypl
dc.title.journalThe Journal of Chemical Physicspl
dc.typeJournalArticlepl
dspace.entity.typePublication
cris.lastimport.wos
2024-04-09T19:03:58Z
dc.abstract.enpl
In this paper it is shown that modest calculations combining first principles evaluations of the molecular properties with electrostatic interaction schemes to account for the crystal environment effects are reliable for predicting and interpreting the experimentally measured electric linear and second-order nonlinear optical susceptibilities of molecular crystals within the experimental error bars. This is illustrated by considering two molecular crystals, namely: 2-methyl-4-nitroaniline and 4-(N,N-dimethylamino)-3-acetamidonitrobenzene. Three types of surrounding effects should be accounted for (i) the polarization due to the surrounding molecules, described here by static electric fields originating from their electric dipoles or charge distributions, (ii) the intermolecular interactions, which affect the geometry and particularly the molecular conformation, and (iii) the screening of the external electric field by the constitutive molecules. This study further highlights the role of electron correlation on the linear and nonlinear responses of molecular crystals and the challenge of describing frequency dispersion.
dc.affiliationpl
Wydział Chemii : Zakład Krystalochemii i Krystalofizyki
dc.contributor.authorpl
Seidler, Tomasz - 106182
dc.contributor.authorpl
Stadnicka, Katarzyna - 132048
dc.contributor.authorpl
Champagne, Benoît
dc.date.accessioned
2015-06-08T11:44:14Z
dc.date.available
2015-06-08T11:44:14Z
dc.date.issuedpl
2013
dc.description.adminpl
[AB] Stadnicka, Katarzyna [SAP11004149] 50000141
dc.description.numberpl
11
dc.description.volumepl
139
dc.identifier.articleidpl
114105
dc.identifier.doipl
10.1063/1.4819769
dc.identifier.eissnpl
1089-7690
dc.identifier.eissnpl
1520-9032
dc.identifier.issnpl
0021-9606
dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/8977
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights.licence
Bez licencji otwartego dostępu
dc.source.integrator
false
dc.subtypepl
Article
dc.titlepl
Investigation of the linear and second-order nonlinear optical properties of molecular crystals within the local field theory
dc.title.journalpl
The Journal of Chemical Physics
dc.typepl
JournalArticle
dspace.entity.type
Publication
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