Theoretical Study on Potential Energy Surface of the Singlet Promising Interstellar Molecule PSiCP

doi:10.3696/j.issn.1006-396X.2010.01.011

Journal of Petrochemical Universities ›› 2010, Vol. 23 ›› Issue (1): 43-46.DOI: 10.3696/j.issn.1006-396X.2010.01.011

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Theoretical Study on Potential Energy Surface of the Singlet Promising Interstellar Molecule PSiCP

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

Received:2009-04-17 Revised:2009-10-28 Published:2010-03-25 Online:2010-03-25

潜在的星际分子PSiCP势能面的密度泛函理论研究

李飞¹,王婵¹,张凤华¹,刘慧玲²

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

作者简介:李飞(1981 -), 男, 辽宁沈阳市, 讲师, 博士
基金资助:
辽宁省科技厅资助项目(20091048)。

Abstract

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 the laboratory.

Key words: Potential energy surface , PSiCP , Stability , Density functional theory , heoretical study

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cSiPCP 1,PSiCP 7和 SiCPP 8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。

关键词: 势能面 , PSiCP , 稳定性 , 密度泛函 , 理论研究

LI Fei,WANG Chan, ZHANG Feng-hua,et al. Theoretical Study on Potential Energy Surface of the Singlet Promising Interstellar Molecule PSiCP[J]. Journal of Petrochemical Universities, 2010, 23(1): 43-46.

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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Theoretical Study on Potential Energy Surface of the Singlet Promising Interstellar Molecule PSiCP

潜在的星际分子PSiCP势能面的密度泛函理论研究

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