Hexalithiobenzene: A molecule with exceptionally high second hyperpolarizability

Raptis, SG; Papadopoulos, MG; Sadlej, AJ

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