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AB Initio Calculation of the Polarizability and Hyperpolarizabilrties of Infinite Periodic Polymers by the Sum-Overstates approach

Published online by Cambridge University Press:  25 February 2011

Christian Barbier ,
Joseph Delhalle  and
Jean-Marie Andre
Christian Barbier
Affiliation:
Laboratoire de Chimie Théorique Appliquée, Centre de Recherches sur les Matériaux Avancés, Facultés Universitaires Notre-Dame de la Paix, B-5000 Namur, Belgium
Joseph Delhalle
Affiliation:
Laboratoire de Chimie Théorique Appliquée, Centre de Recherches sur les Matériaux Avancés, Facultés Universitaires Notre-Dame de la Paix, B-5000 Namur, Belgium
Jean-Marie Andre
Affiliation:
Laboratoire de Chimie Théorique Appliquée, Centre de Recherches sur les Matériaux Avancés, Facultés Universitaires Notre-Dame de la Paix, B-5000 Namur, Belgium
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Abstract

We investigate the applicability of the Genkin-Mednis perturbative approach to the ab initio calculation of the static (hyper)polarizabilities of infinite periodic polymers. Test calculations on molecular hydrogen and polyacetylene chains are presented to assess some of the computational problems inherent to the method.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 109: Symposium K – Nonlinear Optical Properties of Polymers , 1987 , 143
Copyright
Copyright © Materials Research Society 1988

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References

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