Reaction mechanism of chlorine trifluoride oxide and water with density functional theory

被引：0
|
作者：
The Second Artillery Equipment Academe, Beijing [1 ]
100094, China
机构：
[1] The Second Artillery Equipment Academe, Beijing
来源：
Hanneng Cailiao | / 4卷 / 346-350期
关键词：
Chlorine trifluoride(ClF[!sub]3[!/sub]); Density functional theory(DFT); Reaction mechanism; Water(H[!sub]2[!/sub]O);
D O I：
10.11943/j.issn.1006-9941.2015.04.007
中图分类号：
学科分类号：
摘要：
Using density functional theory (DFT), the reaction of chlorine trifluoride oxide with water was studied. At the B3PW91/6-31++G(d, p) level of DFT, the geometries of reactants, transition states, and products were optimized and the vibration frequencies and zero point vibrational energies (ZPVE) were calculated. Their energies were obtained with the correction of ZPVE. Results show that the energy barriers of the reaction of chlorine trifluoride oxide and water are very low, and a plenty of water is in favor of producing HF, HClO2 and HClO4, however, insufficient water is in favor of producing HF and ClFO2. ©, 2015, Institute of Chemical Materials, China Academy of Engineering Physics. All right reserved.
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页码：346 / 350
页数：4
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