Electron correlation effects on the nonlinear optical properties of conjugated polyenes
文献类型：期刊论文
| 作者 | Li, Qingxu1,2; Chen, Liping1; Li, Qikai1; Shuai, Zhigang1 |
| 刊名 | CHEMICAL PHYSICS LETTERS
 |
| 出版日期 | 2008-05-20 |
| 卷号 | 457期号:1-3页码:276-278 |
| ISSN号 | 0009-2614 |
| DOI | 10.1016/j.cplett.2008.04.020 |
| 英文摘要 | 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000255953700060 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/63461]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Shuai, Zhigang |
| 作者单位 | 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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：化学研究所
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