(Cl_2F)^+结构和稳定性的量子化学从头计算和密度泛函理论研究

High level ab initio molecular orbital and density functional theory study of the structures and stabilization of (Cl_2F)^+

在 B3L YP,MP2 ,QCISD,QCISD(T) ,CCSD(T) ,CBS- Q,G2 (MP2 )和 G2的理论水平下 ,对 (Cl2 F) +的单重态和三重态进行了计算。结果表明 ,(Cl2 F) + 的两种构型 (Cl FCl) + (C2 V构型 )和 (Cl Cl F) + (CS构型 )都有可能存在 ,且(Cl Cl F) +比 (Cl FCl) +更为稳定。

The equilibrium structures,energies and harmonic vibrational frequencies for the singlet,triplet states of(Cl 2 F) + have been determined at the B3LYP,MP2,QCISD,QCISD(T),CCSD(T),CBS Q,G2(MP2)and G2 thory level.We find that it is possible for the existence of the two types of the structure of (Cl 2 F) + cation,(ClFCl) + (C 2V symmetry) and (ClClF) + (C s symmetry), and the(ClClF) + ion is more stable than the(ClFCl) + ion.