| HSO自由基电子基态激发态的CAS计算研究 |
| |
| 引用本文： | 李步通,魏子章,潘清江,张红星,孙家锺. HSO自由基电子基态激发态的CAS计算研究[J]. 高等学校化学学报, 2007, 28(6): 1107-1109 |
| |
| 作者姓名： | 李步通 魏子章 潘清江 张红星 孙家锺 |
| |
| 作者单位： | 1. 吉林大学理论化学研究所,理论化学计算国家重点实验室,长春,130021
2. 黑龙江大学化学化工与材料学院,哈尔滨,150080 |
| |
| 摘 要： | 使用CASSCF方法和ANO-L基组优化了HSO自由基的基态和3个低占据激发态的结构, 并采用包括更多电子动态相关能的CASPT2方法进行了单点能校正. 频率计算结果表明, 优化的4个几何为势能面上的稳定点. 通过电子结构的研究合理地解释了各个激发态相对于电子基态的结构变化.
|
| 关 键 词： | 激发态 CASPT2 HSO自由基 |
| 文章编号： | 0251-0790（2007）06-1107-03 |
| 收稿时间： | 2006-03-31 |
| 修稿时间： | 2006-03-31 |
CAS Calculations for the Ground- and Excited-state Properties of HSO Radical |
| |
| LI Bu-Tong,WEI Zi-Zhang,PAN Qing-Jiang,ZHANG Hong-Xing,SUN Chia-Chung. CAS Calculations for the Ground- and Excited-state Properties of HSO Radical[J]. Chemical Research In Chinese Universities, 2007, 28(6): 1107-1109 |
| |
| Authors: | LI Bu-Tong WEI Zi-Zhang PAN Qing-Jiang ZHANG Hong-Xing SUN Chia-Chung |
| |
| Affiliation: | 1.State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changehun 130021, China ; 2. School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080, China |
| |
| Abstract: | We optimized the structures of ground state and three low-lying excited states for HSO radical using the CASSCF method with ANO-L basis sets.Their single-point energy calculations were performed at the CASPT2 level including more electronic dynamic correlation effects.The results of frequency calculations show that these structures are minimum points on the potential energy surface.The variations of geometry parameters between the ground and excited states were rationalized by the analysis of their electronic structures.The calculated results fall well within the range of reported values. |
| |
| Keywords: | Excited state CASPT2 HSO radical |
| 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》下载全文 |
|
