| 潜在的星际分子PSiCP势能面的密度泛函理论研究 |
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| 引用本文： | 李飞,王婵,张凤华,刘慧玲.潜在的星际分子PSiCP势能面的密度泛函理论研究[J].石油化工高等学校学报,2010,23(1):43-46. |
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| 作者姓名： | 李飞 王婵 张凤华 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,130021 |
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| 基金项目： | 辽宁省科技厅资助项目(20091048) |
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| 摘 要： | 潜在的单重态星际分子PSiCP的势能面在密度泛函和从头算理论水平下进行计算。在B3LYP/6-311G（d）水平下,共得到8个异构体,它们由10个过渡态所连接。在QCISD/6-311G（d）水平下,3个异构体cSiPCP1,PSiCP7和SiCPP8具有较大的转变能垒,是动力学稳定的异构体。分析得到的3个异构体的结构性质和光谱学参数可为星际探测和制备这些异构体提供理论依据。
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| 关 键 词： | 势能面 PSiCP 稳定性 密度泛函 理论研究 |
Theoretical Study on Potential Energy Surface of the Singlet Promising Interstellar Molecule PSiCP |
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| LI Fei,WANG Chan,ZHANG Feng-hua,LIU Hui-ling.Theoretical Study on Potential Energy Surface of the Singlet Promising Interstellar Molecule PSiCP[J].Journal of Petrochemical Universities,2010,23(1):43-46. |
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| Authors: | LI Fei WANG Chan ZHANG Feng-hua LIU Hui-ling |
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| Affiliation: | 1.School of Chemistry & Materials Science;Liaoning Shihua University;Fushun Liaoning 113001;P. R. China;2. State Key Laboratory of Theoretical and Computational Chemistry;Institute of Theoretical Chemistry;Jilin University;Changchun Jilin 130023;P.R.China |
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| Abstract: | The potential energy surface of the promising interstellar molecule PSiCP was calculated at the density functional theory and ab initio level. At the B3LYP/6-311G(d) level,eight isomers connected by ten transition states were located on the potential energy surface. At the QCISD level,three isomers cSiPCP 1,PSiCP 7 and SiCPP 8 possess considerable kinetic stability. The bonding nature and spectroscopic parameters were analyzed,which will be helpful for the future astrophysical detection and the synthesis in... |
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| Keywords: | Potential energy surface PSiCP Stability Density functional theory Theoretical study |
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