PF(X^3∑^-)的结构、势能函数与光谱常数  

Structure and potential energy function and spectroscopic constants for the state X^3∑^- of molecule PF

作　　者：蒋利娟[1,2] 王凤产[2] 赵红枝[1] 徐彦[1] 梁彦天[1] 郭涛[1] 张现周[2] 

机构地区：[1]新乡学院物理系,河南新乡453003 [2]河南师范大学物理与信息工程学院,河南新乡453007

出　　处：《分子科学学报》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

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.

关 键 词：离解能 Murrell—Sorbie函数 光谱常数 

分 类 号：O641[理学—物理化学]