First-principles determinations and investigations of the electronic absorption and third-order polarizability spectra of electron donor-acceptor chromophores tetraalkylammonium halide/carbon tetrabromide
文献类型：期刊论文
| 作者 | J. Shen ; W. D. Cheng ; D. S. Wu ; S. P. Huang ; H. Hu ; Z. Xie |
| 刊名 | Journal of Physical Chemistry A
 |
| 出版日期 | 2007-09 |
| 卷号 | 111期号:38页码:9249-9254 |
| 关键词 | nonlinear-optical-properties density-functional theory 2-photon absorption excitation-energies carbon tetrabromide implementation approximation complexes strengths halide |
| ISSN号 | 1089-5639 |
| 中文摘要 | Calculations on donor-acceptor molecular pairs of tetraalkylammonium halide/carbon tetrabromide complexes are provided to investigate structure/property-related linear and nonlinear optical properties by using the time-dependent density functional theory technique coupled with the sum-over-states method. The calculated energies of the first allowed electronic transition decrease, and the nonresonant third-order polarizabilities at the THG, EFISHG, and DFWM optical processes increase progressively from [DBU-H+Br-center dot CBr4] to [NPr4Br center dot CBr4] to [NMe4Br center dot CBr4]. The obtained electronic absorption spectra show a progressive red shift with increasing donor strength from Cl to I for [NR(4)h center dot CBr4] (h = Cl, Br, and 1). The charge transfers from the halogen donor to the carbon tetrabromide acceptor make significant contributions to the electronic absorption spectra in the low-energy zone and the third-order polarizabilities in the nonresonant frequency region. The counterion indirectly affects the electronic absorption and third-order polarizability spectra through the interactions between the donor and acceptor. |
| 语种 | 英语 |
| 公开日期 | 2013-04-01 |
| 源URL | [http://ir.fjirsm.ac.cn/handle/350002/6584]  |
| 专题 | 福建物质结构研究所_中科院福建物质结构研究所_期刊论文 |
| 推荐引用方式 GB/T 7714 | J. Shen,W. D. Cheng,D. S. Wu,et al. First-principles determinations and investigations of the electronic absorption and third-order polarizability spectra of electron donor-acceptor chromophores tetraalkylammonium halide/carbon tetrabromide[J]. Journal of Physical Chemistry A,2007,111(38):9249-9254. |
| APA | J. Shen,W. D. Cheng,D. S. Wu,S. P. Huang,H. Hu,&Z. Xie.(2007).First-principles determinations and investigations of the electronic absorption and third-order polarizability spectra of electron donor-acceptor chromophores tetraalkylammonium halide/carbon tetrabromide.Journal of Physical Chemistry A,111(38),9249-9254. |
| MLA | J. Shen,et al."First-principles determinations and investigations of the electronic absorption and third-order polarizability spectra of electron donor-acceptor chromophores tetraalkylammonium halide/carbon tetrabromide".Journal of Physical Chemistry A 111.38(2007):9249-9254. |
入库方式： OAI收割
来源：福建物质结构研究所
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