Assessment of Ab Initio and Density Functional Theory Methods for the Excitations of Donor-Acceptor Complexes: The Case of the Benzene-Tetracyanoethylene Model.

Xu, Peng; Zhang, Cai-Rong; Wang, Wei; Gong, Ji-Jun; Liu, Zi-Jiang; Chen, Hong-Shan

Xu, Peng; Zhang, Cai-Rong; Wang, Wei; Gong, Ji-Jun; Liu, Zi-Jiang; Chen, Hong-Shan.

Afiliação

Xu P; State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou 730050, Gansu, China. gary316@yeah.net.
Zhang CR; Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050, Gansu, China. gary316@yeah.net.
Wang W; State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou 730050, Gansu, China. zhcrxy@lut.cn.
Gong JJ; Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050, Gansu, China. zhcrxy@lut.cn.
Liu ZJ; College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, Gansu, China. zhcrxy@lut.cn.
Chen HS; Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050, Gansu, China. wangwei3057@163.com.

Int J Mol Sci ; 19(4)2018 Apr 10.

Article em En | MEDLINE | ID: mdl-29642604

Assuntos

Derivados de Benzeno/química; Elétrons; Etilenos/química; Modelos Teóricos; Nitrilas/química

Palavras-chave

ab initio; charge transfer; density functional theory; donor-acceptor complexes; excited states

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2018 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2018 Tipo de documento: Article