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1 2002

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Local Fields and Distributed Response : Electric Susceptibility Calculations for Molecular Materials

Munn R., Papadopoulos M. G, Reis H.

Polish Journal of Chemistry

2002

Vol. 76 / nr 2-3

155-165

Progress in the last 25 years towards realistic theoretical calculation of linear and non-linear electric susceptibilities of molecular materials is reviewed. Key issues are proper treatment of local electric fields and of the spatial distribution of molecular response. The local fields contribute directly to the susceptibilities and indirectly by modifying the molecular response in the material. Distributing molecular dipolar response over equivalent submolecules gives good results if enough submolecules are used. Fully distributed response including charge transfer within molecules can approach experimental accuracy.