Effects of donor/acceptor strengths on the multiphoton absorption: An EOM-CCSD correction vector study
文献类型：期刊论文
| 作者 | Yi, Yuanping; Li, Qingxu; Zhu, Lingyun; Shuai, Zhigang |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2007-09-27 |
| 卷号 | 111期号:38页码:9291-9298 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/jp0731371 |
| 英文摘要 | We have developed a correction method (CV) to calculate the single- and multiphoton absorption (MPA) spectra of organic pi-conjugated systems within the equation of motion coupled-cluster method with single and double excitations (EOM-CCSD). The effects of donor/acceptor strengths on the multiphoton absorption in a series of symmetrically substituted stilbene derivatives have been reinvestigated at both the ab initio and the semiempirical intermediate neglect of differential overlap (INDO) Hamiltonian levels. Both ab initio and INDO calculations show that the electron-donating or electron-withdrawing substituents lead to enhancements of two- and three-photon absorption cross sections, more pronounced for two-photon absorption than for three-photon absorption. The A initio calculations usually produce larger excitation energies than the semiempirical, which lead to lower MPA cross sections. |
| 语种 | 英语 |
| WOS记录号 | WOS:000249655600015 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/61857]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Shuai, Zhigang |
| 作者单位 | Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Key Lab Organ Solids, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yi, Yuanping,Li, Qingxu,Zhu, Lingyun,et al. Effects of donor/acceptor strengths on the multiphoton absorption: An EOM-CCSD correction vector study[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2007,111(38):9291-9298. |
| APA | Yi, Yuanping,Li, Qingxu,Zhu, Lingyun,&Shuai, Zhigang.(2007).Effects of donor/acceptor strengths on the multiphoton absorption: An EOM-CCSD correction vector study.JOURNAL OF PHYSICAL CHEMISTRY A,111(38),9291-9298. |
| MLA | Yi, Yuanping,et al."Effects of donor/acceptor strengths on the multiphoton absorption: An EOM-CCSD correction vector study".JOURNAL OF PHYSICAL CHEMISTRY A 111.38(2007):9291-9298. |
入库方式： OAI收割
来源：化学研究所
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