Second hyperpolarizabilities (γ) of open-shell singlet one-dimensional systems

Autor:	Shin Ichi Furukawa, Yasushi Morita, Benoît Champagne, Akihito Takebe, Suguru Ohta, Hideaki Takahashi, Masayoshi Nakano, Takashi Kubo, Kenji Kamada, Edith Botek, Ryohei Kishi, Koji Ohta, Kazuhiro Nakasuji, Masahito Nate
Jazyk:	angličtina
Rok vydání:	2006
Předmět:	Hydrogen Chemistry Diradical Ab initio General Physics and Astronomy chemistry.chemical_element Interaction Molecular physics Coupled cluster Character (mathematics) Computational chemistry Singlet state Physical and Theoretical Chemistry Open shell
Zdroj:	Chemical Physics Letters. 432(4-6):473-479
ISSN:	1873-4448 0009-2614
DOI:	10.1016/j.cplett.2006.10.082
Popis:	We investigate the longitudinal static second hyperpolarizabilities ( γ ) of open-shell singlet one-dimensional systems. The intersite interaction effects on the average diradical character and size dependences of γ are examined using hydrogen chain models (H 2 n ) with different chain lengths and bond-length alternations (BLA) by the ab initio MO full-CI and coupled cluster methods. These systems exhibit significant enhancement of γ / n in the small average diradical character region compared to diradical H 2 . The BLA is found to reduce the maximum γ / n and to move the diradical character giving the maximum γ / n to intermediate region. These systems also show remarkable chain-length dependences of γ / n (comparable to those of closed-shell systems) in the small average diradical character region.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7c25cde9e3feaffe9f870b5ede31b65c https://doi.org/10.1016/j.cplett.2006.10.082 Zobrazit plný text záznamu Full Text from ScienceDirect