@inproceedings{dbe71d5f0ebf4b00aa339889cbcbd2c2,
title = "Relationship between second hyperpolarizability and diradical character in open-shell singlet metal-metal multiply bonded systems",
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. ",
keywords = "dichromium complex, metal-metal multiple bond, multi-diradical, nonlinear optics, open-shell, second hyperpolarizability",
author = "Hitoshi Fukui and Edith Botek and Beno{\^i}t Champagne and Yasuteru Shigeta and Masayoshi Nakano",
year = "2015",
month = jan,
day = "1",
doi = "10.1063/1.4906663",
language = "English",
series = "AIP Conference Proceedings",
publisher = "American institute of physics",
pages = "245--248",
editor = "Simos, {Theodore E.} and Simos, {Theodore E.} and George Maroulis and Simos, {Theodore E.} and Simos, {Theodore E.}",
booktitle = "Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010",
address = "United States",
note = "International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010 ; Conference date: 03-10-2010 Through 08-10-2010",
}