| NO与C2H2的热反应的量子化学研究 |
| |
| 引用本文： | 李永红,洪三国.NO与C2H2的热反应的量子化学研究[J].江西师范大学学报(自然科学版),1996,20(1):1-6. |
| |
| 作者姓名： | 李永红 洪三国 |
| |
| 作者单位： | 江西师范大学化学系 |
| |
| 摘 要： | 用ＡＭ１方法研究了ＮＯ与Ｃ２Ｈ２热反应的机理。结果表明，生成ＣＯ与ＨＣＮ和ＣＨ２Ｏ与ＨＣＮ反应的速控步的活化能分别为２００．５９３ｋＪ．ｍｏｌ＾－１和２５２．８４３ｋＪ．ｍｏｌ＾－１。
|
| 关 键 词： | 热反应 AM1方法 一氧化氮 乙炔 量子化学 |
Quantum Chemical Study on the Thermal Reaction of NO with C_2H_2 |
| |
| Wang Shen,Li Yonghong,Hong Sanguo.Quantum Chemical Study on the Thermal Reaction of NO with C_2H_2[J].Journal of Jiangxi Normal University (Natural Sciences Edition),1996,20(1):1-6. |
| |
| Authors: | Wang Shen Li Yonghong Hong Sanguo |
| |
| Abstract: | UHF/AMl method has been to study the thermal reaction of NO with C2H2.The results show that the activation energies of the ratedetermining steps of the formation of CO and HCN as well as H,CO and HCN are 200.593 and 252.843 kJ.mol-1,respectively. |
| |
| Keywords: | thermal reaction transition state AMl method |
| 本文献已被 CNKI 维普 等数据库收录！ |
