Vibrational effects on the polarizability and second hyperpolarizability of ethylene

Ingamells, VE; Papadopoulos, MG; Raptis, SG

dc.contributor.author	Ingamells, VE	en
dc.contributor.author	Papadopoulos, MG	en
dc.contributor.author	Raptis, SG	en
dc.date.accessioned	2014-03-01T01:15:23Z
dc.date.available	2014-03-01T01:15:23Z
dc.date.issued	1999	en
dc.identifier.issn	0009-2614	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/13465
dc.relation.uri	http://www.scopus.com/inward/record.url?eid=2-s2.0-0000913992&partnerID=40&md5=d123f4a575638c9d0d1625b2c8b84d75	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	MOLECULAR-ORBITAL METHODS	en
dc.subject.other	DYNAMIC DIPOLE POLARIZABILITIES	en
dc.subject.other	LEVEL-CORRELATED CALCULATIONS	en
dc.subject.other	GAUSSIAN-BASIS SETS	en
dc.subject.other	ELECTRIC PROPERTIES	en
dc.subject.other	ORGANIC-MOLECULES	en
dc.subject.other	ETHENE	en
dc.subject.other	BORON	en
dc.subject.other	2ND	en
dc.title	Vibrational effects on the polarizability and second hyperpolarizability of ethylene	en
heal.type	journalArticle	en
heal.language	English	en
heal.publicationDate	1999	en
heal.abstract	Static and dynamic polarizabilities and second hyperpolarizabilities are presented for ethylene, including electronic, pure vibrational and zero-point vibrational averaging (ZPVA) contributions. Static pure vibrational hyperpolarizabilities are of commensurate size with their electronic counterparts but show less dependence on basis set and(MP2) electron correlation. A Hartree-Fock estimate for the static ZPVA correction to gamma is found to be 10% of the corresponding electronic contribution. The dynamic pure vibrational hyperpolarizability, despite being significant for the optical Kerr effect and intensity-dependent refractive index, reduces in magnitude for second and third harmonic generation, leaving ZPVA as the dominant vibrational effect. (C) 1999 Elsevier Science B.V. All rights reserved.	en
heal.publisher	ELSEVIER SCIENCE BV	en
heal.journalName	Chemical Physics Letters	en
dc.identifier.isi	ISI:000081326300030	en
dc.identifier.volume	307	en
dc.identifier.issue	5-6	en
dc.identifier.spage	484	en
dc.identifier.epage	492	en