On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Non-Totally Symmetric Vibrations

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 ov...

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Detalhes bibliográficos
Autores: Torrent Sucarrat, Miquel, Luis Luis, Josep Maria, Duran i Portas, Miquel, Solà i Puig, Miquel
Formato: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2001
País:España
Recursos:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/16565
Acesso em linha:http://hdl.handle.net/10256/16565
Access Level:acceso abierto
Palavra-chave:Polarització (Física nuclear)
Polarization (Nuclear physics)
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spelling On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Non-Totally Symmetric VibrationsTorrent Sucarrat, MiquelLuis Luis, Josep MariaDuran i Portas, MiquelSolà i Puig, MiquelPolarització (Física nuclear)Polarization (Nuclear physics)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 discussedSupport for this work under Grant PB98- 0457-C02-01 from the Dirección General de Enseñanza Superior e Investigación Científica y Técnica (MEC-Spain) is acknowledgedAmerican Chemical Society (ACS)Dirección General de Enseñanza Superior e Investigación Científica (España)2001info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionpeer-reviewed2 p.application/pdfhttp://hdl.handle.net/10256/16565http://hdl.handle.net/10256/16565© Journal of the American Chemical Society, 2001, vol. 123, núm. 32, p. 7951-7952Articles publicats (D-Q)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 7952reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1021/ja015737iinfo:eu-repo/semantics/altIdentifier/issn/0002-7863info:eu-repo/semantics/altIdentifier/eissn/1520-5126DGESIC/PN 1999-2002/PB98-0457-C02-01Tots els drets reservatsinfo:eu-repo/semantics/openAccessoai:recercat.cat:10256/165652026-05-29T05:05:01Z
dc.title.none.fl_str_mv On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Non-Totally Symmetric Vibrations
title On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Non-Totally Symmetric Vibrations
spellingShingle On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Non-Totally Symmetric Vibrations
Torrent Sucarrat, Miquel
Polarització (Física nuclear)
Polarization (Nuclear physics)
title_short On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Non-Totally Symmetric Vibrations
title_full On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Non-Totally Symmetric Vibrations
title_fullStr On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Non-Totally Symmetric Vibrations
title_full_unstemmed On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Non-Totally Symmetric Vibrations
title_sort On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Non-Totally Symmetric Vibrations
dc.creator.none.fl_str_mv Torrent Sucarrat, Miquel
Luis Luis, Josep Maria
Duran i Portas, Miquel
Solà i Puig, Miquel
author Torrent Sucarrat, Miquel
author_facet Torrent Sucarrat, Miquel
Luis Luis, Josep Maria
Duran i Portas, Miquel
Solà i Puig, Miquel
author_role author
author2 Luis Luis, Josep Maria
Duran i Portas, Miquel
Solà i Puig, Miquel
author2_role author
author
author
dc.contributor.none.fl_str_mv Dirección General de Enseñanza Superior e Investigación Científica (España)
dc.subject.none.fl_str_mv Polarització (Física nuclear)
Polarization (Nuclear physics)
topic Polarització (Física nuclear)
Polarization (Nuclear physics)
description 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
publishDate 2001
dc.date.none.fl_str_mv 2001
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
peer-reviewed
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/16565
http://hdl.handle.net/10256/16565
url http://hdl.handle.net/10256/16565
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/ja015737i
info:eu-repo/semantics/altIdentifier/issn/0002-7863
info:eu-repo/semantics/altIdentifier/eissn/1520-5126
DGESIC/PN 1999-2002/PB98-0457-C02-01
dc.rights.none.fl_str_mv Tots els drets reservats
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Tots els drets reservats
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 2 p.
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society (ACS)
publisher.none.fl_str_mv American Chemical Society (ACS)
dc.source.none.fl_str_mv © Journal of the American Chemical Society, 2001, vol. 123, núm. 32, p. 7951-7952
Articles publicats (D-Q)
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
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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