| 气相Lys分子体系捕获双电子单重激发态的特性 |
| |
| 引用本文： | 李宏哲,鲍捷.气相Lys分子体系捕获双电子单重激发态的特性[J].吉林大学学报(理学版),2002,57(4):957-961. |
| |
| 作者姓名： | 李宏哲 鲍捷 |
| |
| 作者单位： | 1. 通化师范学院 传媒学院, 吉林 通化 134002； 2. 吉林医药学院 生物医学工程学院, 吉林 吉林 132013
|
| |
| 摘 要： | 采用密度泛函理论（DFT）中的B3LYP方法, 在6-311+G(2df)基组水平上, 对气相赖氨酸（Lys）分子和Lys2-的基态稳定构型进行优化, 并用含时密度泛函理论（TD DFT)方法考察气相Lys分子和带电离子体系单重激发态的特性. 结果表明： Lys分子体系捕获双电子时, 其体系能量有所增加； S1单重激发态与S0基态能量差值变小； 分子体系的荧光波长增加； S7单重激发态跃迁轨道数减少.
|
| 关 键 词： | 赖氨酸分子 离子 单重激发态 轨道跃迁 |
| 收稿时间： | 2018-11-05 |
Characteristics of Single Excited State of Dual ElectronsCaptured by Gas Phase Lys Molecular System |
| |
| LI Hongzhe,BAO Jie.Characteristics of Single Excited State of Dual ElectronsCaptured by Gas Phase Lys Molecular System[J].Journal of Jilin University: Sci Ed,2002,57(4):957-961. |
| |
| Authors: | LI Hongzhe BAO Jie |
| |
| Institution: | 1. School of Media, Tonghua Normal University, Tonghua 134002, Jilin Province, China;2. College of Biomedical Engineering, Jilin Medical University, Jilin 132013, Jilin Province, China
|
| |
| Abstract: | Using the method of density functional B3LYP, we optimized the ground state stable configuration of gas phase lysine (Lys) molecules and Lys2- at the level ofthe 6-311+G(2df) basis set. The method of time dependent density functiona
l theory (TD-DFT) was used to investigate the characteristics of single excited stateof gas phase Lys molecule and chargedion system. The results show that the energy of the system increases when the Lys molecular system captures dual electrons, the energy difference between the S1 and S0 decreases, the fluorescence wavelength of the molecular system increases, and the number of electron transition orbits of the S7 single excited state decreases. |
| |
| Keywords: | lysine ion single excited state orbital transition |
|
| 点击此处可从《吉林大学学报(理学版)》浏览原始摘要信息 |
| 点击此处可从《吉林大学学报(理学版)》下载免费的PDF全文 |
|
