| 气相中Mo+与CS2反应的理论研究 |
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| 引用本文： | 余仕问,陈广,侯能邦,姚立峰.气相中Mo+与CS2反应的理论研究[J].曲靖师范学院学报,2011,30(6):8-12,32. |
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| 作者姓名： | 余仕问 陈广 侯能邦 姚立峰 |
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| 作者单位： | 曲靖师范学院化学化工学院,云南曲靖,655011 |
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| 基金项目： | 国家自然科学基金项目(30730003); 曲靖师范学院项目(2009QN033)阶段性研究成果 |
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| 摘 要： | 用密度泛函理论中B3LYP方法详细研究了Mo+(6S,4d5,4G,4d5)与CS2的反应机理.为了得到更为准确的活化能和反应的能量,在B3LYP优化好的结构的基础上,用耦合族理论(CCSD(T))计算了各个驻点的单点能.计算结果显示,活化C-S键的反应机理为是插入-消出机理.反应Mo+(6S)+CS2(1Σ)→MoS+(4Σ-)+CS(1Σ)在反应过程中经过六重态-四重态势能面交叉,我们确定势能面交叉点(CP).所有的计算结果都和已有的理论和实验值进行了比较.
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| 关 键 词： | 钼离子 二硫化碳 自旋禁阻反应 密度泛函理论 |
Theoretical Study of the Reaction of Mo~+(~6S,~4G) with CS_2 |
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| Yu Shiwen,Chen Guang,Hou Nengbang,Yao,Lifeng.Theoretical Study of the Reaction of Mo~+(~6S,~4G) with CS_2[J].Journal of Qujing Normal College,2011,30(6):8-12,32. |
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| Authors: | Yu Shiwen Chen Guang Hou Nengbang Yao Lifeng |
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| Institution: | Yu Shiwen,Chen Guang,Hou Nengbang,Yao,Lifeng(School of Chemistry and Chemicalcal Engineering,Qujing Normal University,Qujing Yunnan 655011,P.R.China) |
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| Abstract: | The quartet and doublet potential energy surfaces(PESs) for reactions of Mo+(6S,4G) with CS2 in the gas phase have been investigated in detail by means of density functional method(B3LYP) to elucidate the mechanisms of Mo+ reacting with CS2.The coupled cluster single-point calculations(CCSD(T)) using B3LYP optimized geometries were performed to obtain more accurate results.The sextet and quartet reactions have an insertion-elimination mechanism.It is found that the reaction of the 6S gound state of Mo+ to y... |
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| Keywords: | molybdenum cation CS2 Spin-forbidden reaction DFT |
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