Electron correlation effects on the nonlinear optical properties of conjugated polyenes

被引：22
|
作者：
Li, Qingxu [1 ,2 ]
Chen, Liping [1 ]
Li, Qikai [1 ]
Shuai, Zhigang [1 ]
机构：
[1] 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
来源：
CHEMICAL PHYSICS LETTERS | 2008年 / 457卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2008.04.020
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We 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.
引用
收藏
页码：276 / 278
页数：3
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