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

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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...

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Autor principal: Giribet, C.G
Otros Autores: Demarco, Ma.D, Ruiz De Azúa, M.C, Contreras, Rubén Horacio
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 1997
Acceso en línea:Registro en Scopus
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Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
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100 1 |a Giribet, C.G. 
245 1 0 |a Ab initio ‘CLOPPA’ decomposition of the static molecular polarizability tensor 
260 |c 1997 
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506 |2 openaire  |e Política editorial 
520 3 |a 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.  |l eng 
593 |a Dpto. de Fosica, Facultad de Ciencias Exactas y Naturales, 1428 Buenos Aires, Argentina 
700 1 |a Demarco, Ma.D. 
700 1 |a Ruiz De Azúa, M.C. 
700 1 |a Contreras, Rubén Horacio 
773 0 |d 1997  |g v. 91  |h pp. 105-112  |k n. 1  |p Mol. Phys.  |x 00268976  |w (AR-BaUEN)CENRE-420  |t Molecular Physics 
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856 4 0 |u https://doi.org/10.1080/002689797171797  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_00268976_v91_n1_p105_Giribet  |y Handle 
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