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基态N原子与CS2反应机理的理论研究

Theoretical Studies on the Reaction Mechanism of N and CS2

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【作者】 王永成吕玲玲戴国梁王冬梅耿志远

【Author】 WANG Yong-cheng~*, L Ling-ling, DAI Guo-liang, WANG Dong-mei, GENG Zhi-yuan (College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070,Gansu,China)

【机构】 西北师范大学化学化工学院西北师范大学化学化工学院 甘肃兰州730070甘肃兰州730070甘肃兰州730070

【摘要】 用密度泛函理论B3LYP/6 311+G 和高级电子相关偶合簇CCSD(T)/6 311+G 方法,计算研究了四重态氮原子与二硫化碳的反应,找到了分别形成CS+NS、NCS+S和CN+S2三个反应通道,优化搜索了各反应的过渡态,并用频率分析和内禀坐标法(IRC)验证了各鞍点构型和反应路径.在三个反应通道中,反应N+CS2→CS+NS由于具有较低的活化能而容易发生,其它两个通道活化能高很难发生,计算结果与实验结果一致.同时,对反应机理进行了详细的讨论.

【Abstract】 The reaction of N and CS2 was studied using the density functional method at B3LYP(full)/6-311+G* and CCSD(T)/6-311+G*level. Three reaction channels to form CS + NS, NCS + S and CN + S2 were found. The transition states were obtained by the QST2(or QST3) method and proved by IRC calculations. The reaction channel (1), N + CS2→CS + NS, is easier to be achieved than the other two because of its low energy barrier. The result is in agreement with the experimental observations. At the same time, the information for the reaction mechanism was discussed exhaustively.

【基金】 甘肃省教育厅基金资助项目(021-22).
  • 【文献出处】 化学研究 ,Chemical Researches , 编辑部邮箱 ,2004年04期
  • 【分类号】O643
  • 【被引频次】1
  • 【下载频次】81
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