| 三重态SiCP2异构体的结构和稳定性的理论研究 |
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| 引用本文： | 张凤华,阿布来提·玉素甫,王婵,李飞,刘慧玲.三重态SiCP2异构体的结构和稳定性的理论研究[J].分子科学学报,2012,28(2):167-171. |
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| 作者姓名： | 张凤华 阿布来提·玉素甫 王婵 李飞 刘慧玲 |
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| 作者单位： | 1. 辽宁石油化工大学化学与材料科学学院,辽宁抚顺,113001
2. 吉林大学理论化学研究所,理论化学计算国家重点实验室,吉林长春130061 |
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| 基金项目： | 辽宁省科技厅博士启动资助项目 |
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| 摘 要： | 采用DFT,QCISD和CCSD(T)等理论计算方法对三重态SiCP2异构体的结构和稳定性进行了理论研究.在B3LYP/6-311G(d)水平下,共计算得到由17个过渡态相连接的15个异构体.在CCSD(T)/6-311 +G(2df)//QCISD/6-311G(d)水平下,考虑重点振动能相对能量最低的三元环状异构体P-cCSiP 8(0.0 kJ/mol)及四元环状结构的cPCSiP 4具有相当大的动力学稳定性,在一定的实验室和星际条件下可能被检测到.另外,对它们的成键性质也进行了分析.
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| 关 键 词： | 异构体 势能面 SiCP2 结构 稳定性 |
Theoretical study on structures and stability of triplet SiCP2 isomers |
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| ZHANG Feng-hua
,
A BU Lai-ti
,
WANG Chan
,
LI Fei
,
LIU Hui-ling.Theoretical study on structures and stability of triplet SiCP2 isomers[J].Journal of Molecular Science,2012,28(2):167-171. |
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| Authors: | ZHANG Feng-hua A BU Lai-ti WANG Chan LI Fei LIU Hui-ling |
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| Institution: | 1.School of Chemistry & Materials Science,Liaoning ShiHua University,Fushun 113001,China; 2.State Key Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemistry, Jilin University,Changchun 130023,China) |
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| Abstract: | The structures and stability of triplet SiCP 2 isomers are studied by the DFT,QCISD and CCSD(T) methods.Fifteen isomers and seventeen transitions states can be located.The structures of the kinetically stable isomers and the relevant interconversion transition states are further optimized at the QCISD/6-311G(d) level.At the QCISD level,two isomers P-cCSiP 8 and cPCSiP 4 possess considerable kinetic stability.Two isomers P-cCSiP 8 and cPCSiP 4 should be experimentally or astrophysically observable.The bonding natures of the isomers 8 and 4 are also analyzed. |
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| Keywords: | isomers potential energy surface SiCP2 structure stability |
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