| H2X(X=O,S)分子简正模激发态下分子内能量转移的研究 |
| |
| 引用本文： | 李慎敏,王明良,丛尧,杨忠志.H2X(X=O,S)分子简正模激发态下分子内能量转移的研究[J].高等学校化学学报,1998,19(6):950-954. |
| |
| 作者姓名： | 李慎敏 王明良 丛尧 杨忠志 |
| |
| 作者单位： | 1. 吉林大学理论化学计算国家重点实验室, 长春, 130023;
2. 辽宁师范大学化学系, 大连, 116029 |
| |
| 摘 要： | 采用准经典轨迹法,考察了H2O及H2S分子简正模激发态下分子内各态能量随时间变化的分布关系,讨论了激发能在各态间的转移规律.研究表明:简正模激发态能量转移倾向于频率彼此相近或对称性相同的态间.
|
| 关 键 词： | 简正模 局域模 能量转移 准经典轨迹 Hessian矩阵 |
| 收稿时间： | 1997-08-08 |
Energy Transfer of Excited Normal Modes in H2X(X=O,S) |
| |
| LI Shen-Min,WANG Ming-Liang,CONG Yao,YANG Zhong-Zhi.Energy Transfer of Excited Normal Modes in H2X(X=O,S)[J].Chemical Research In Chinese Universities,1998,19(6):950-954. |
| |
| Authors: | LI Shen-Min WANG Ming-Liang CONG Yao YANG Zhong-Zhi |
| |
| Institution: | 1. National Key Laboratory of Computational Theoretical Chemistry, Jilin University, Changchun, 130013;
2. Department of Chemistry, Liaoning Normal University, Dalian, 116029 |
| |
| Abstract: | Qausiclassical trajectories QCT have been used to investigate energy transfer of various excited H X(X=O,S) stretching and H X H bending normal modes in H 2O and H 2S, respectively. Average energy in each normal mode as a function of time is obtained. The results demonstrate that only those modes with frequencies close to or with the same vibrational symmetry as that of the excited mode participate in the energy transfer. |
| |
| Keywords: | Normal mode Local mode Energy transfer QCT method Hessian matrix |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
| 点击此处可从《高等学校化学学报》浏览原始摘要信息 |
| 点击此处可从《高等学校化学学报》下载免费的PDF全文 |
|
