|
|||||
|
|
| 反转区电子转移速率的理论研究 | |
| 引用本文： | 朱莉莉,南广军,史强. 反转区电子转移速率的理论研究[J]. 中国科学:化学, 2011, 0(8): 1421-1428 |
| 作者姓名： | 朱莉莉 南广军 史强 |
| 作者单位： | 北京分子科学国家实验室分子动态与稳态结构国家重点实验室中国科学院化学研究所;哈尔滨工业大学基础与交叉科学研究院理论与模拟化学研究所; |
| 基金项目： | 国家自然科学基金(20873157); 中国科学院的支持 |
| 摘 要： | 利用级联方程方法研究了反转区的电子转移速率与电子态耦合常数以及溶剂弛豫时间的关系.结果表随着电子态间耦合强度的增加,反应速率先增加然后减小,而随着溶剂弛豫时间的减小反应速率增加.我们将这些结果与近似理论费米黄金规则、Landau-Zener公式进行了比较,由于费米金规则基于一阶微扰论,所以只适用于耦合常数较小的情况.而Landau-Zener公式假设电子在跃迁区域弹道运动,在电子态耦合大的情况下也存在问题. |
| 关 键 词： | 电子转移速率 级联运动方程 溶剂弛豫 |
Theoretical study of electron transfer rates in the inverted region |
|
| ZHU LiLi ,NAN GuangJun , , SHI Qiang Beijing National Laboratory for Molecular Sciences ,State Key Laboratory for Structural Chemistry of Unstable , Stable Species. Theoretical study of electron transfer rates in the inverted region[J]. Scientia Sinica Chimica, 2011, 0(8): 1421-1428 | |
| Authors: | ZHU LiLi NAN GuangJun & SHI Qiang Beijing National Laboratory for Molecular Sciences State Key Laboratory for Structural Chemistry of Unstable Stable Species |
| Affiliation: | ZHU LiLi 1,NAN GuangJun 1,2 & SHI Qiang 1 1 Beijing National Laboratory for Molecular Sciences (BNLMS),State Key Laboratory for Structural Chemistry of Unstable and Stable Species,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100190,China 2 Institute of Theoretical and Simulation Chemistry,Academy of Fundamental and Interdisciplinary Sciences,Harbin Institute of Technology,Harbin 150080,China |
| Abstract: | We apply the hierarchical equations of motion (HEOM) approach to study the electron transfer (ET) rates in the inverted region.The relation of ET rates with electron coupling strength and the solvent relaxation time is investigated.It is found that with the increase of the electronic coupling,the ET rate first increases then decreases.The ET rate also increases with the decrease of the solvent relaxation time.Comparison to the approximate theories based on Fermi's golden rule and Landau-Zener theory shows t... |
| Keywords: | electron transfer rate hierarchical equations of motion solvent relaxation |
| 本文献已被 CNKI 维普 等数据库收录！ | |