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

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

Résultats de recherche: Contribution à un journal/une revueArticleRevue par des pairs

Résumé

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.

langue originaleAnglais
Pages (de - à)3935-3946
Nombre de pages12
journalThe journal of chemical physics
Volume116
Numéro de publication9
Les DOIs
Etat de la publicationPublié - 1 mars 2002

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