Ab initio ‘CLOPPA’ decomposition of the static molecular polarizability tensor

Mostrar todas las versiones(2)

An ab initio method based on CLOPPA-IPPP (contributions from localized orbitals within the polarization propagator approach — inner projections of the polarization propagator) for analysing the static molecular polarizability tensor is presented. This method makes use of the polarization propagator...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Giribet, C.G., Demarco, Ma.D., Ruiz De Azúa, M.C., Contreras, R.H.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00268976_v91_n1_p105_Giribet
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00268976_v91_n1_p105_Giribet
record_format dspace
spelling todo:paper_00268976_v91_n1_p105_Giribet2023-10-03T14:37:20Z Ab initio ‘CLOPPA’ decomposition of the static molecular polarizability tensor Giribet, C.G. Demarco, Ma.D. Ruiz De Azúa, M.C. Contreras, R.H. An ab initio method based on CLOPPA-IPPP (contributions from localized orbitals within the polarization propagator approach — inner projections of the polarization propagator) for analysing the static molecular polarizability tensor is presented. This method makes use of the polarization propagator formalism, together with localized molecular orbitals which closely resemble chemical functions, to decompose each component of the polarizability tensor into contributions arising from different molecular fragments. Within this approach, ‘local’ and ‘mutual’ polarizabilities are defined, which are useful for studying the molecular response to an inhomogeneous electric field. In order to exemplify its capabilities, this method is applied to the study of the polarizability tensor in the series ethane, ethylene and acetylene. © 1997 Taylor & Francis Group, LLC. Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Demarco, Ma.D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ruiz De Azúa, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00268976_v91_n1_p105_Giribet
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description An ab initio method based on CLOPPA-IPPP (contributions from localized orbitals within the polarization propagator approach — inner projections of the polarization propagator) for analysing the static molecular polarizability tensor is presented. This method makes use of the polarization propagator formalism, together with localized molecular orbitals which closely resemble chemical functions, to decompose each component of the polarizability tensor into contributions arising from different molecular fragments. Within this approach, ‘local’ and ‘mutual’ polarizabilities are defined, which are useful for studying the molecular response to an inhomogeneous electric field. In order to exemplify its capabilities, this method is applied to the study of the polarizability tensor in the series ethane, ethylene and acetylene. © 1997 Taylor & Francis Group, LLC.
format JOUR
author Giribet, C.G.
Demarco, Ma.D.
Ruiz De Azúa, M.C.
Contreras, R.H.
spellingShingle Giribet, C.G.
Demarco, Ma.D.
Ruiz De Azúa, M.C.
Contreras, R.H.
Ab initio ‘CLOPPA’ decomposition of the static molecular polarizability tensor
author_facet Giribet, C.G.
Demarco, Ma.D.
Ruiz De Azúa, M.C.
Contreras, R.H.
author_sort Giribet, C.G.
title Ab initio ‘CLOPPA’ decomposition of the static molecular polarizability tensor
title_short Ab initio ‘CLOPPA’ decomposition of the static molecular polarizability tensor
title_full Ab initio ‘CLOPPA’ decomposition of the static molecular polarizability tensor
title_fullStr Ab initio ‘CLOPPA’ decomposition of the static molecular polarizability tensor
title_full_unstemmed Ab initio ‘CLOPPA’ decomposition of the static molecular polarizability tensor
title_sort ab initio ‘cloppa’ decomposition of the static molecular polarizability tensor
url http://hdl.handle.net/20.500.12110/paper_00268976_v91_n1_p105_Giribet
work_keys_str_mv AT giribetcg abinitiocloppadecompositionofthestaticmolecularpolarizabilitytensor
AT demarcomad abinitiocloppadecompositionofthestaticmolecularpolarizabilitytensor
AT ruizdeazuamc abinitiocloppadecompositionofthestaticmolecularpolarizabilitytensor
AT contrerasrh abinitiocloppadecompositionofthestaticmolecularpolarizabilitytensor
_version_ 1807321595582087168

Ejemplares similares