PuN和PuN_2基态分子的结构与势能函数  

Structure and Analytic Potential Energy Function for Ground State of PuN and PuN_2 Molecule

作　　者：李权[1] 王红艳[2] 朱正和[2] 

机构地区：[1]四川师范大学化学学院,成都610066 [2]四川大学原子分子物理所,成都610065

出　　处：《化学学报》2003年第12期1930-1933,共4页Acta Chimica Sinica

基　　金：四川省教育厅自然科学基金资助项目

摘　　要：用相对论有效原子实势和密度泛函理论方法对PuN和PuN2 分子的结构进行优化 ,得到了其平衡几何构型和谐振频率 .采用最小二乘法拟合出PuN基态分子的Murrell Sorbie解析势能函数 ,在此基础上推导出光谱数据和力常数 ,并用多体展式理论导出PuN2 基态分子的解析势能函数 ,正确地反映了其平衡构型特征 .The equilibrium geometry of PuN and PuN2 molecule have been firstly calculated on the computational levels of density functional theory (DFT) with the relativistic effective core potential and the valence basis sets. The possible electronic state and reasonable dissociation limit for the ground state of PuN and PuN2 molecule are determined based on atomic and molecular reaction statics. Murrell-Sorbie analytic potential energy function of PuN molecule has been derived to be fitted to ab initio data through the least-square fitting, and harmonic frequency, force constant and spectroscopic data have been derived for the first time. The analytic potential energy function of PuN2 molecule is derived by many-body expansion theory.

关 键 词：氮化钚 二氮化钚 分子结构 势能函数 量子力学 相对论有效原子实势 密度泛函理论 

分 类 号：O641.1[理学—物理化学]