| 理论研究H2S与羟基和Cl在没有水分子和有水分子条件下的反应机理 |
| |
| 引用本文： | 毛文雪,隆正文.理论研究H2S与羟基和Cl在没有水分子和有水分子条件下的反应机理[J].贵州大学学报(自然科学版),2011,28(6):22-25. |
| |
| 作者姓名： | 毛文雪 隆正文 |
| |
| 作者单位： | 贵州大学理学院,贵州贵阳,550025 |
| |
| 基金项目： | 国家自然科学基金(41165007) |
| |
| 摘 要： | 本文用量子化学计算方法研究没有水分子和有水分子条件下对Cl+H2S和OH+H2S这两个反应产生的影响.在wb97xd/aug-cc-pvtz水平下的计算结果表明,单个水分子加到反应中会使Cl+H2S和OH+H2S这两个反应的能垒分别减小3.0kal/mol和2.2kal/mol.同时两个反应的速率常数在水分子影响下也分...
|
| 关 键 词： | 水分子 H2S Cl 羟基 |
Theoretical Study on Reaction Mechanism of H2S with Hydroxide Radical and Cl in the Absence and Presence of Water Molecule |
| |
| MAO Wen-xue
,
LONG Zheng-wen.Theoretical Study on Reaction Mechanism of H2S with Hydroxide Radical and Cl in the Absence and Presence of Water Molecule[J].Journal of Guizhou University(Natural Science),2011,28(6):22-25. |
| |
| Authors: | MAO Wen-xue LONG Zheng-wen |
| |
| Institution: | * (College of Sciences,Guizhou University,Guiyang 550025,China) |
| |
| Abstract: | The quantum chemical calculations were applied to study the two reactions of Cl+H2S and OH+H2S without water and with a single water molecule.The computed results predict that the activated barriers for two reactions of Cl+H2S and OH+H2S are reduced by 4.3 kal/mol and 3.6 kal/mol respectively.In addition,the calculated results show that the rate constant are increased by 2.5×10-9cm3 molecule-1s-1 and increased 5.18×10-12cm3 molecule-1s-1,respectively.The calculation results agree well with theoretical value of literature.Thus,the calculations show that the single water would play a catalytic role in the reaction of Cl+H2S,but produce negative influence to the reaction of OH+H2S. |
| |
| Keywords: | water molecule H2S Cl hydroxide radical |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
