摘要
运用多种方法、多种基组对PF(X3∑-)的平衡结构进行优化计算.用QCISD/6-311G(df)方法得到的平衡结构为RPF=0.158 9nm,与实验值RPF=0.158 97nm进行比较,最为接近,得出QCISD/6-311G(df)基组为最优基组;然后对PF(X3∑-)进行单点能扫描计算,用正规方程组拟合Murrell-Sorbie函数,得到相应电子态的势能函数解析式,由势能函数计算了与PF(X3∑-)态相对应的光谱常数,结果与实验数据较为一致.这些数据为反应动力学提供了理论依据.
The equilibrium geometries of the ground state X3 ∑- of Radical PF have been calculated u- sing different method and basis sets. The conclusion is gained that the method QCISD/6-311G（df） is the most suitable for the calculation of PF by comparing the experimental equilibrium sturcture data, and the calculated equilibrium sturcture is RPF =0. 158 9 nm by using the method QCISD/6-311G （d f）. The potential curve for the state of Radical PF（X3 ∑- ） is further scanned using QCISD/6-311G （d f） method, then have a least square fitted to Murrell-Sorbie function,and last the spectroscopy con- stants are calculated, which are in better agreement with the experimental data. It is believed that Mur- rell-Sorbie function form and QCISD/6-311G（df） method are suitable for the ground state of PF（X3 ∑ - ）. These data provide a theoretical basis for reaction kinetics.
出处
《分子科学学报》
CAS
CSCD
北大核心
2012年第1期43-46,共4页
Journal of Molecular Science
基金
国家自然科学基金资助项目(10774039)
河南省自然科学计划项目(2010C140002和2011C140001)
河南省基础与前沿技术研究计划项目(112300410025)
新乡学院"理论物理"重点建设学科项目
