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Hexalithiobenzene: A molecule with exceptionally high second hyperpolarizability

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dc.contributor.author Raptis, SG en
dc.contributor.author Papadopoulos, MG en
dc.contributor.author Sadlej, AJ en
dc.date.accessioned 2014-03-01T01:49:53Z
dc.date.available 2014-03-01T01:49:53Z
dc.date.issued 2000 en
dc.identifier.issn 1463-9076 en
dc.identifier.uri https://dspace.lib.ntua.gr/xmlui/handle/123456789/25960
dc.subject.classification Chemistry, Physical en
dc.subject.classification Physics, Atomic, Molecular & Chemical en
dc.subject.other DYNAMIC DIPOLE POLARIZABILITIES en
dc.subject.other LEVEL-CORRELATED CALCULATIONS en
dc.subject.other STATIC POLARIZABILITIES en
dc.subject.other BASIS-SETS en
dc.subject.other 2ND HYPERPOLARIZABILITIES en
dc.subject.other VIBRATIONAL CONTRIBUTIONS en
dc.subject.other ELECTRIC PROPERTIES en
dc.subject.other NONLINEAR OPTICS en
dc.subject.other COMPACT FORMULAS en
dc.subject.other ATOMS en
dc.title Hexalithiobenzene: A molecule with exceptionally high second hyperpolarizability en
heal.type journalArticle en
heal.language English en
heal.publicationDate 2000 en
heal.abstract The electronic structure of the fully lithiated benzene molecule has been calculated at different levels of approximation with particular attention paid to its second hyperpolarizability. It has been estimated that lithiation of the benzene molecule may lead to the enormous increase of the second hyperpolarizability. For hexalithiobenzene the second hyperpolarizability term responsible for the third harmonic generation has been estimated to be of the order of 10(7) e(4) a(o)(4) E-h(-3). The reasons for the very large increase of the dipole polarizability, and in particular, of the second hyperpolarizability upon lithiation have been analysed in terms of the electronic structure, orbital energy levels, and the excitation spectrum of the hexalithiobenzene molecule. The main factor responsible for the particularly large values of the studied properties is the electronic valence shell structure of the lithium atom. Although the hexalithiobenzene molecule is used as a model for the study of the lithiation effect, several stable organometallic systems involving alkali metals are known. The present study suggests that among these systems one may find materials of extremly high nonlinear optical efficiency. en
heal.publisher ROYAL SOC CHEMISTRY en
heal.journalName PHYSICAL CHEMISTRY CHEMICAL PHYSICS en
dc.identifier.isi ISI:000088407700005 en
dc.identifier.volume 2 en
dc.identifier.issue 15 en
dc.identifier.spage 3393 en
dc.identifier.epage 3399 en


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