潜在的星际分子PSiCP势能面的密度泛函理论研究

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

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。

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.