SF<SUB>5</SUB>CF<SUB>3</SUB>几何构型及红外振动光谱的量子化学研究

SF₅CF₃几何构型及红外振动光谱的量子化学研究

摘要: 采用8种密度泛函方法BHLYP,BLYP,B3LYP,BP86,B3P86,B3PW91,BPW91和KMLYP,以及DZP⁺⁺基组,对新的温室气体SF₅CF₃进行了几何构型优化和红外谐振光谱计算.该分子为C_s构型.通过计算值与实验值比较,用KMLYP和BHLYP方法所得几何构型参数与实验值最接近.采用8种方法对SF₅CF₃进行了红外谐振频率计算,通过与实验值对比,用B3LY

Abstract: Density functional methods BHLYP, BLYP, B3LYP, BP86, B3P86, B3PW91, BPW91 and KMLYP were carried out to study the geometrical structure and IR harmonic vibrarional spectrum of SF₅CF₃, a new greenhouse gas. The DZP⁺⁺ basis sets were employed. The optimized molecule geometry has C_s symmetry. Compared with experimental data, the geometrical parameters optimized with KMLYP/DZP⁺⁺ and BHLYP/DZP⁺⁺ methods are closer to the experimental v...