Ab initio investigation of doping-enhanced electronic and vibrational second hyperpolarizability of polyacetylene chains

Benoît Champagne, Milena Spassova, Jean Benoit Jadin, Bernard Kirtman

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The effect of charging on the longitudinal second hyperpolarizability of polyacetylene chains containing upto 70 carbon atoms were examined using ab initio calculations. Isolated solitonic chains as well as chains with an explicit alkali atom were considered as dopants. As the size of the alkali atom increased, the hyperpolarizabilities approached those of the isolated chains. The geometry, degree of charge transfer, and relative site stability were determined at RHF/6-31G level, while the static electronic and vibrational contributions to the hyperpolarizability were obtained using the CPHF/6-31G computational scheme.

Original languageEnglish
Pages (from-to)3935-3946
Number of pages12
JournalThe journal of chemical physics
Issue number9
Publication statusPublished - 1 Mar 2002


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