| 硝基甲烷光解离的量子化学研究 |
| |
| 引用本文： | 于建国,刘若庄.硝基甲烷光解离的量子化学研究[J].北京师范大学学报(自然科学版),1988(3). |
| |
| 作者姓名： | 于建国 刘若庄 |
| |
| 作者单位： | 北京师范大学化学系，北京师范大学化学系 |
| |
| 摘 要： | 使用基于RHF和UIIF ab initio的梯度方法优化了CH_3NO_2的基态(S_0)和第一激发态(T_1),第二激发态(T_2)的平衡几何构型,及CH_3NO_2在这3个态解离为CH_3和NO_2自由基的相应的态的平衡几何构型,用MP2法考虑了相关能校正,求得CH_3NO_2的S_0,T_1和T_2态的解离能分别为168.9,338.6和119.9kJ/mol,表明CH_3NO_2的T_2态易于解离为CH_3和NO_2,较好地验证了近来Jacox的实验事实.
|
| 关 键 词： | 硝基甲烷 光解离 从头算 MP2法 |
QUANTUM CHEMICAL STUDY ON PHOTOLYSIS OF NITROMETHANE |
| |
| Yu Jianguo Liu Ruozhuang.QUANTUM CHEMICAL STUDY ON PHOTOLYSIS OF NITROMETHANE[J].Journal of Beijing Normal University(Natural Science),1988(3). |
| |
| Authors: | Yu Jianguo Liu Ruozhuang |
| |
| Institution: | Department of Chemistry |
| |
| Abstract: | The geometries of S_0, T_1 and T_2 states of nitromethane and the corres- ponding states of its decomposition products are optimized by gradient tech- nique,based on RHF or UHF ab linitio methods with STO-3G basis set. With correlation correction by means of MP2 method, the decomposition energies of S_0, T_1 and T_2 states of nitromethane are found to be 168.9, 338.6 and 119.9 kJ/mol, respectively. This shows that the T_2 suate of CH_3NO_2 is easy to decompose into CH_3 and NO_2 radicals, which is in accord with Jacox's experimental observation. |
| |
| Keywords: | nitromethane photolysis ab initio MP2 |
| 本文献已被 CNKI 等数据库收录！ |
|
