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

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Abstract

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.

Original languageEnglish
Title of host publicationProceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010
EditorsTheodore E. Simos, Theodore E. Simos, George Maroulis, Theodore E. Simos, Theodore E. Simos
PublisherAmerican institute of physics
Pages245-248
Number of pages4
ISBN (Electronic)9780735412828
DOIs
Publication statusPublished - 1 Jan 2015
EventInternational Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010 - Psalidi, Kos, Greece
Duration: 3 Oct 20108 Oct 2010

Publication series

NameAIP Conference Proceedings
Volume1642
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

ConferenceInternational Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010
CountryGreece
CityPsalidi, Kos
Period3/10/108/10/10

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Keywords

  • dichromium complex
  • metal-metal multiple bond
  • multi-diradical
  • nonlinear optics
  • open-shell
  • second hyperpolarizability

Cite this

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. In 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 (pp. 245-248). [4906663] (AIP Conference Proceedings; Vol. 1642). American institute of physics. https://doi.org/10.1063/1.4906663