On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Non-Totally Symmetric Vibrations
dc.contributor.author
dc.date.accessioned
2019-05-03T07:50:42Z
dc.date.available
2019-05-03T07:50:42Z
dc.date.issued
2001-07-20
dc.identifier.issn
0002-7863
dc.identifier.uri
dc.description.abstract
The zero-point static vibrational averaging (ZPVA) correction to the (hyper)polarizability is written in first-order as the sum of two contributions, one involving electric field derivatives, and the other a sum over normal coordinate derivatives of the zero point energy. It is shown that the sum over 3N-6 normal modes can be replaced by a single term using field-induced coordinates (FICs). A computational strategy that takes advantage of this simplification is presented and applied to a typical push-pull polyene NH2-(CH=CH)3-NO2. From the dependence of the first-order ZPVA on the field-dependent equilibrium geometry we also obtain other loworder static and dynamic vibrational curvature contributions to the (hyper)polarizabilities. The entire set of electronic and vibrational terms is partitioned into two different sequences, each of which exhibits rapid initial convergence for NH2(CH=CH)3NO2 at the Hartree-Fock/6-31G+p level. Including electron correlation at the MP2 level and the frequency-dependence of the ZPVA correction is discussed
dc.description.sponsorship
Support for this work under Grant PB98-
0457-C02-01 from the Dirección General de Enseñanza Superior
e Investigación Científica y Técnica (MEC-Spain) is
acknowledged
dc.format.extent
2 p.
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society (ACS)
dc.relation
DGESIC/PN 1999-2002/PB98-0457-C02-01
dc.relation.isformatof
Versió postprint del document publicat a: https://doi.org/10.1021/ja015737i
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© Journal of the American Chemical Society, 2001, vol. 123, núm. 32, p. 7951-7952
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Articles publicats (D-Q)
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Tots els drets reservats
dc.source
Torrent Sucarrat, Miquel Luis Luis, Josep Maria Duran i Portas, Miquel Solà i Puig, Miquel 2001 On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Non-Totally Symmetric Vibrations Journal of the American Chemical Society 123 32 7951 7952
dc.title
On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Non-Totally Symmetric Vibrations
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.type.version
info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
002252
dc.contributor.funder
dc.type.peerreviewed
peer-reviewed
dc.identifier.eissn
1520-5126