Resonance in Interacting Induced-Dipole Polarizing Force Fields: Application to Force-Field Derivatives

The Silberstein model of the molecular polarizability of diatomic molecules, generalized by Applequist et al. for polyatomic molecules, is analyzed. The atoms are regarded as isotropically polarizable points located at their nuclei, interacting via the fields of their induced dipoles. The use of add...

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Detalhes bibliográficos
Autores: Torrens Zaragozá, Francisco, Castellano Estornell, Gloria María
Formato: artículo
Fecha de publicación:2009
País:España
Recursos:Universidad Católica de Valencia San Vicente Mártir
Repositorio:RIUCV. Repositorio de la Universidad Católica de Valencia San Vicente Mártir
Idioma:inglés
OAI Identifier:oai:riucv.ucv.es:20.500.12466/4373
Acesso em linha:http://hdl.handle.net/20.500.12466/4373
Access Level:acceso abierto
Palavra-chave:Interacting induced-dipole polarization
Polarizability
Resonance
Polarizing force field
Derivative
Dipole moment
Electric field
Electric field gradient
2415 Biología Molecular
2202 Electromagnetismo
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oai_identifier_str oai:riucv.ucv.es:20.500.12466/4373
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spelling Resonance in Interacting Induced-Dipole Polarizing Force Fields: Application to Force-Field DerivativesTorrens Zaragozá, FranciscoCastellano Estornell, Gloria MaríaInteracting induced-dipole polarizationPolarizabilityResonancePolarizing force fieldDerivativeDipole momentElectric fieldElectric field gradient2415 Biología Molecular2202 ElectromagnetismoThe Silberstein model of the molecular polarizability of diatomic molecules, generalized by Applequist et al. for polyatomic molecules, is analyzed. The atoms are regarded as isotropically polarizable points located at their nuclei, interacting via the fields of their induced dipoles. The use of additive values for atom polarizabilities gives poor results, in some cases leading to artificial predictions of absorption bands. The molecular polarizability of methane and its derivative are computed. The agreement with experimental mean molecular polarizabilities is within 1–5%. A hypothesis is indispensable for a suitable representation of polarizability derivative.20242024-06-1420092009-03-1020092009-03-10journal articlehttp://purl.org/coar/resource_type/c_6501info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/20.500.12466/4373reponame:RIUCV. Repositorio de la Universidad Católica de Valencia San Vicente Mártirinstname:Universidad Católica de Valencia San Vicente MártirInglésengopen accesshttp://purl.org/coar/access_right/c_abf2Atribución 4.0 Internacionalhttp://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:riucv.ucv.es:20.500.12466/43732026-06-19T08:32:07Z
dc.title.none.fl_str_mv Resonance in Interacting Induced-Dipole Polarizing Force Fields: Application to Force-Field Derivatives
title Resonance in Interacting Induced-Dipole Polarizing Force Fields: Application to Force-Field Derivatives
spellingShingle Resonance in Interacting Induced-Dipole Polarizing Force Fields: Application to Force-Field Derivatives
Torrens Zaragozá, Francisco
Interacting induced-dipole polarization
Polarizability
Resonance
Polarizing force field
Derivative
Dipole moment
Electric field
Electric field gradient
2415 Biología Molecular
2202 Electromagnetismo
title_short Resonance in Interacting Induced-Dipole Polarizing Force Fields: Application to Force-Field Derivatives
title_full Resonance in Interacting Induced-Dipole Polarizing Force Fields: Application to Force-Field Derivatives
title_fullStr Resonance in Interacting Induced-Dipole Polarizing Force Fields: Application to Force-Field Derivatives
title_full_unstemmed Resonance in Interacting Induced-Dipole Polarizing Force Fields: Application to Force-Field Derivatives
title_sort Resonance in Interacting Induced-Dipole Polarizing Force Fields: Application to Force-Field Derivatives
dc.creator.none.fl_str_mv Torrens Zaragozá, Francisco
Castellano Estornell, Gloria María
author Torrens Zaragozá, Francisco
author_facet Torrens Zaragozá, Francisco
Castellano Estornell, Gloria María
author_role author
author2 Castellano Estornell, Gloria María
author2_role author
dc.contributor.none.fl_str_mv
dc.subject.none.fl_str_mv Interacting induced-dipole polarization
Polarizability
Resonance
Polarizing force field
Derivative
Dipole moment
Electric field
Electric field gradient
2415 Biología Molecular
2202 Electromagnetismo
topic Interacting induced-dipole polarization
Polarizability
Resonance
Polarizing force field
Derivative
Dipole moment
Electric field
Electric field gradient
2415 Biología Molecular
2202 Electromagnetismo
description The Silberstein model of the molecular polarizability of diatomic molecules, generalized by Applequist et al. for polyatomic molecules, is analyzed. The atoms are regarded as isotropically polarizable points located at their nuclei, interacting via the fields of their induced dipoles. The use of additive values for atom polarizabilities gives poor results, in some cases leading to artificial predictions of absorption bands. The molecular polarizability of methane and its derivative are computed. The agreement with experimental mean molecular polarizabilities is within 1–5%. A hypothesis is indispensable for a suitable representation of polarizability derivative.
publishDate 2009
dc.date.none.fl_str_mv 2009
2009-03-10
2009
2009-03-10
2024
2024-06-14
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/20.500.12466/4373
url http://hdl.handle.net/20.500.12466/4373
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Atribución 4.0 Internacional
http://creativecommons.org/licenses/by/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Atribución 4.0 Internacional
http://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:RIUCV. Repositorio de la Universidad Católica de Valencia San Vicente Mártir
instname:Universidad Católica de Valencia San Vicente Mártir
instname_str Universidad Católica de Valencia San Vicente Mártir
reponame_str RIUCV. Repositorio de la Universidad Católica de Valencia San Vicente Mártir
collection RIUCV. Repositorio de la Universidad Católica de Valencia San Vicente Mártir
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,812429

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