Theoretical Study on Third-Order Nonlinear Optical Property of One-Dimensional Cyclic Thiazyl Radical Aggregates: Intermolecular Distance, Open-Shell Nature, and Spin State Dependences

Using the spin-unrestricted density functional theory method, we investigate the relationship between structure, spin state, and second hyperpolarizability (γ) of the finite and infinite one-dimensional open-shell aggregates composed of cyclic thiazyl radicals, that is, 1,2,3,5-dithiadiazolyl (DTDA)...

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Veröffentlicht in:	Journal of physical chemistry. C 2018-03, Vol.122 (12), p.6779-6785
Hauptverfasser:	Matsui, Hiroshi, Yamane, Masaki, Tonami, Takayoshi, Nakano, Masayoshi, de Wergifosse, Marc, Seidler, Tomasz, Champagne, Benoît
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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