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Electron correlation effects on the nonlinear optical properties of conjugated polyenes
Li, Qingxu1,2; Chen, Liping1; Li, Qikai1; Shuai, Zhigang1
2008-05-20
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume457Issue:1-3Pages:276-278
AbstractWe employ the coupled cluster method to calculate the nonlinear optical coefficients for conjugated polyenes and their push-pull forms. We find that the electron correlation always reduces the nonlinear optical responses. While MP2 can predict correct trend for properties like dipole moment and polarizability, it gives completely wrong trend for the hyperpolarizabilites for long polyenes. It is highly cautioned to use MP2 when benchmarking computational methods for nonlinear properties such as improving exchange-correlation functionals in DFT. (C) 2008 Elsevier B.V. All rights reserved.
DOI10.1016/j.cplett.2008.04.020
Indexed BySCI
Language英语
WOS IDWOS:000255953700060
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:15[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/63462
Collection中国科学院化学研究所
Corresponding AuthorShuai, Zhigang
Affiliation1.Chinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R China
2.Chongqing Univ Posts & Telecommun, Coll Math & Phys, Chongqing 400065, Peoples R China
Recommended Citation
GB/T 7714
Li, Qingxu,Chen, Liping,Li, Qikai,et al. Electron correlation effects on the nonlinear optical properties of conjugated polyenes[J]. CHEMICAL PHYSICS LETTERS,2008,457(1-3):276-278.
APA Li, Qingxu,Chen, Liping,Li, Qikai,&Shuai, Zhigang.(2008).Electron correlation effects on the nonlinear optical properties of conjugated polyenes.CHEMICAL PHYSICS LETTERS,457(1-3),276-278.
MLA Li, Qingxu,et al."Electron correlation effects on the nonlinear optical properties of conjugated polyenes".CHEMICAL PHYSICS LETTERS 457.1-3(2008):276-278.
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