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Vibrational effects on the polarizability and second hyperpolarizability of ethylene

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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


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