| Cl+CH4反应的电子相关、基组与化学反应性 |
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| 引用本文： | 居冠之,居泉.Cl+CH4反应的电子相关、基组与化学反应性[J].物理化学学报,1994,10(1):92-95. |
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| 作者姓名： | 居冠之 居泉 |
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| 作者单位： | Institute of Theoretical Chemistry, Shandong University, Jinan 250100 |
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| 摘 要： |
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| 关 键 词： | 热力学和动力学计算 电子相关和基组 化学反应性 |
| 收稿时间： | 1992-04-24 |
| 修稿时间： | 1992-11-10 |
Theoretical Study on Cl+CH4→HCl+CH3 |
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| Ju Guan-Zhi,Ju Quan.Theoretical Study on Cl+CH4→HCl+CH3[J].Acta Physico-Chimica Sinica,1994,10(1):92-95. |
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| Authors: | Ju Guan-Zhi Ju Quan |
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| Institution: | Institute of Theoretical Chemistry, Shandong University, Jinan 250100 |
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| Abstract: | Using the results of quantum chemistry, thermodynamic and kinetic calculations for this experimentally well studied reaction has been carried out. The adaptability of the computational results of diffrent quantum chemistry schemes (considering electronic correlation or not, and basis size) has been analyzed for the chemical reactivities (thermodynamic functions and kinetic parameters). The calculated results are in good agreement with the experimental ones using the larger basis set and considering electronic correlation, but are bad on the contrary. In addition, a set of exact thermodynamic functions and kinetic parameters has been given. |
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| Keywords: | Thermodynamic and kinetic calculations Electronic correlation and basis size Chemical reactivities |
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