SiNP分子结构及稳定性的理论研究

Theoretical Studies on Molecular Structures and Stability of SiNP

采用B3LYP/6-311G(d),QCISD和CCSD(T)方法,对单重态和三重态SiNP体系的异构化进行了研究.在QCISD/6-311G(d)水平下,得到了7个稳定的异构体,它们由4个过渡态所连接,其中三重态线型异构体SiNP(31,3Σ1),单重态环状异构体SiNP(14,1A′)和单重态线型异构体SiNP(11,1Σ)都具有较大的热力学及动力学稳定性.

The singlet and triplet potentical energy surfaces (PES) of SiNP are investigated at the B3LYP, QCISD and CCSD(T) levels. It is shown that there are seven stable isomers and four transition states located. The global minima is a linear triplet isomer SiNP ()~31, followed by a singlet cyclic isomer cSiNP ()~14 and a linear isomer SiNP ()~11, and all the above three isomers have good thermodynamic and kinetic stabilities.