Polarizability and second hyperpolarizability of open-shell π-conjugated compounds from spin projection method calculations

Benoît Champagne, Edith Botek, Olivier Quinet, Masayoshi Nakano, Ryohei Kishi, Tomoshige Nitta, Kizashi Yamaguchi

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

The Löwdin spin projection technique has been applied to the calculation of the polarizability (α) and second hyperpolarizability (γ) of polyacetylene (PA) chains bearing neutral soliton or charged polaron defects. For both types of systems, α and γ smoothly evolve when successive spin contaminations are removed and converge towards a non-spin-contaminated value. Comparisons between the α and γ of these open-shell systems and their corresponding closed-shell analogs, i.e. regular PA chains and PA chains bearing a positively charged soliton, demonstrate the dual role of spin pairing and charge on the linear and non-linear responses of π-conjugated systems.

langue originaleAnglais
Pages (de - à)372-378
Nombre de pages7
journalChemical Physics Letters
Volume407
Numéro de publication4-6
Les DOIs
Etat de la publicationPublié - 27 mai 2005

Empreinte digitale Examiner les sujets de recherche de « Polarizability and second hyperpolarizability of open-shell π-conjugated compounds from spin projection method calculations ». Ensemble, ils forment une empreinte digitale unique.

  • Contient cette citation