Theoretical investigation on the second hyperpolarizabilities of open-shell singlet systems by spin-unrestricted density functional theory with long-range correction: Range separating parameter dependence

Sean Bonness, Hitoshi Fukui, Kyohei Yoneda, Ryohei Kishi, Benoît Champagne, Edith Botek, Masayoshi Nakano

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

Résumé

The long-range corrected spin-unrestricted density functional theory, LC-UBLYP, method has been used to determine the second hyperpolarizabilities (γ) of open-shell singlet π-conjugated diradical compounds, i.e., p-quinodimethane, 1,4-bis-(imidazole-2-ylidene)-cyclohexa-2,5-diene, pentalene and s-indacene. Analysis of the dependence of γ on the range separating parameter (μ) was carried out along with comparison to spin-unrestricted coupled cluster singles, doubles and perturbative triples [UCCSD(T)] calculations. Our investigation shows that the LC-UBLYP method with μ = 0.3-0.5 is adequate for calculating γ values for conjugated diradical systems and does not suffer from the catastrophic behavior found in conventional exchange-correlation functionals.

langue originaleAnglais
Pages (de - à)195-199
Nombre de pages5
journalChemical Physics Letters
Volume493
Numéro de publication1-3
Les DOIs
Etat de la publicationPublié - 17 juin 2010

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