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| Cl+CH3OCl反应机理的理论研究 | |
| 引用本文： | 张辉,赵力维,徐威,张桂玲. Cl+CH3OCl反应机理的理论研究[J]. 分子科学学报, 2009, 25(4) |
| 作者姓名： | 张辉 赵力维 徐威 张桂玲 |
| 作者单位： | 哈尔滨理工大学化学与环境工程学院,黑龙江,哈尔滨,150080 |
| 基金项目： | 国家自然科学基金资助项目，黑龙江省科技厅骨干教师基金资助项目，黑龙江省自然科学基金资助项目，黑龙江省博士后启动资金资助项目，哈尔滨市优秀学科带头人基金资助项目，哈尔滨理工大学拔尖人才基金 |
| 摘 要： | 采用从头算方法,对多通道反应体系Cl+CH3OCl的反应机理进行了理论研究.在MP2/6-31+G(d,p)水平下优化了反应物、络合物、产物和过渡态的几何构型,并对得到的平衡几何构型进行了简谐振动频率分析.在相同水平下以过渡态为出发点,通过内禀反应坐标(IRC)理论计算了反应的最小能量路径.并且在MC-QCISD(T)/6-31G(d)高水平下进行了单点能量校正.研究结果表明,该反应存在4条可行的反应通道,其中生成HCl和CH2OCl的通道为主反应通道,其他反应通道为次反应通道. |
| 关 键 词： | 大气化学 反应机理 过渡态 |
Theoretical studies of the mechanism on the reaction of Cl + CH3OCl |
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| ZHANG Hui,ZHAO Li-wei,XU Wei,ZHANG Gui-ling. Theoretical studies of the mechanism on the reaction of Cl + CH3OCl[J]. Journal of Molecular Science, 2009, 25(4) | |
| Authors: | ZHANG Hui ZHAO Li-wei XU Wei ZHANG Gui-ling |
| Affiliation: | College of Chemical and Environmental Engineering;Harbin University of Since and Technology;Harbin 150080;China |
| Abstract: | The mechanism of the multi-channel reaction Cl+CH3OCl has been studied by using density functional theory.The geometries of the reactants,complex,transition states,and products were optimized at the MP2/6-31+G(d,p) level.The harmonic vibration frequencies of the equilibrium geometries have been calculated.At the same level,the minimum energy path(MEP) was obtained by intrinsic reaction coordinate(IRC) theory.Energetic information was further refined at the MC-QCISD(T)/6-31G(d)(single-point) level.Four alter... |
| Keywords: | atmospheric chemistry reaction mechanism transition states |
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