Relationship between second hyperpolarizability and diradical character in open-shell singlet metal-metal multiply bonded systems

Hitoshi Fukui, Edith Botek, Benoît Champagne, Yasuteru Shigeta, Masayoshi Nakano

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Résumé

Using the coupled-cluster method with single and double excitations (CCSD), we investigate the relationship between the second hyperpolarizability (γ) and the diradical characters of dσ, dπ and dδ orbitals for the open-shell singlet Cr(II)-Cr(II) quadruply bonded model system, in which d 4 -d 4 interactions make one dσ, two equivalent dπ and one dδ molecular orbitals, and then these orbitals exhibit different diradical characters. The γ value is divided into the contributions of natural orbitals in order to reveal the contributions of dσ, dπ and dδ orbitals to γ. From these results, we elucidate a relationship among the orbital symmetry, diradical character and γ value, and thus we propose a guiding principle for designing open-shell singlet metal-metal multiply bonded complexes with highly efficient third-order nonlinear optical properties.

langue originaleAnglais
titreProceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010
rédacteurs en chefTheodore E. Simos, Theodore E. Simos, George Maroulis, Theodore E. Simos, Theodore E. Simos
EditeurAmerican institute of physics
Pages245-248
Nombre de pages4
ISBN (Electronique)9780735412828
Les DOIs
étatPublié - 1 janv. 2015
EvénementInternational Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010 - Psalidi, Kos, Grèce
Durée: 3 oct. 20108 oct. 2010

Série de publications

NomAIP Conference Proceedings
Volume1642
ISSN (imprimé)0094-243X
ISSN (Electronique)1551-7616

Une conférence

Une conférenceInternational Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010
PaysGrèce
La villePsalidi, Kos
période3/10/108/10/10

    Empreinte digitale

Contient cette citation

Fukui, H., Botek, E., Champagne, B., Shigeta, Y., & Nakano, M. (2015). Relationship between second hyperpolarizability and diradical character in open-shell singlet metal-metal multiply bonded systems. Dans T. E. Simos, T. E. Simos, G. Maroulis, T. E. Simos, & T. E. Simos (eds.), Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010 (p. 245-248). [4906663] (AIP Conference Proceedings; Vol 1642). American institute of physics. https://doi.org/10.1063/1.4906663