Ab initio ‘CLOPPA’ decomposition of the static molecular polarizability tensor
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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| Autores principales: | , , , |
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| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00268976_v91_n1_p105_Giribet |
| Aporte de: |
| Sumario: | 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. |
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