Local approach to coupled cluster evaluation of polarizabilities for long conjugated molecules
文献类型：期刊论文
| 作者 | Li, Qingxu1,2; Yi, Yuanping1,2; Shuai, Zhigang1 |
| 刊名 | Journal of computational chemistry
 |
| 出版日期 | 2008-07-30 |
| 卷号 | 29期号:10页码:1650-1655 |
| ISSN号 | 0192-8651 |
| 关键词 | Local molecular orbital Coupled cluster Conjugated polymer Polarizability Linear scaling |
| DOI | 10.1002/jcc.20934 |
| 通讯作者 | Shuai, zhigang(zgshuai@iccas.ac.cn) |
| 英文摘要 | Electron correlation effect in conjugated polymer is a long-standing problem, especially for the nonlinear optical properties. we have implemented a spin-adapted coupled cluster with singles and doubles excitation with local molecular orbital approach. as a first application, we evaluate the static polarizability of conjugated polyene chains with finite field approach. it is found that the local molecular orbital approach can tremendously reduce the computational costs at sufficiently high accuracy. it is also found that the electron correlation can largely reduce the molecular polarizability with respect to the hartree-fock mean field results. (c) 2008 wiley periodicals, inc. |
| WOS关键词 | MATRIX RENORMALIZATION-GROUP ; NONLINEAR-OPTICAL-PROPERTIES ; STATIC LONGITUDINAL POLARIZABILITY ; ELECTRON CORRELATION METHODS ; LIGHT-EMITTING POLYMERS ; AB-INITIO ; CONFIGURATION-INTERACTION ; CORRELATION-ENERGY ; EXCITED-STATES ; CONVERGENCE ACCELERATION |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Multidisciplinary |
| 语种 | 英语 |
| 出版者 | JOHN WILEY & SONS INC |
| WOS记录号 | WOS:000257038200013 |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2391887 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Shuai, Zhigang |
| 作者单位 | 1.Chinese Acad Sci, Key Lab Organ Solids, Beijing Natl Lab Mol Sci, Inst Chem, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Sch Chem Sci, Grad Univ, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Qingxu,Yi, Yuanping,Shuai, Zhigang. Local approach to coupled cluster evaluation of polarizabilities for long conjugated molecules[J]. Journal of computational chemistry,2008,29(10):1650-1655. |
| APA | Li, Qingxu,Yi, Yuanping,&Shuai, Zhigang.(2008).Local approach to coupled cluster evaluation of polarizabilities for long conjugated molecules.Journal of computational chemistry,29(10),1650-1655. |
| MLA | Li, Qingxu,et al."Local approach to coupled cluster evaluation of polarizabilities for long conjugated molecules".Journal of computational chemistry 29.10(2008):1650-1655. |
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来源：中国科学院大学
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