PdH和PdH_2的分子结构与势能函数  

Structure and potential energy function investigation on PdH and PdH_2 molecule

作　　者：苟小锋[1] 黄平云[2] 

机构地区：[1]西北大学化学系,陕西西安710069 [2]长安大学基础部,陕西西安710064

出　　处：《西北大学学报（自然科学版）》2004年第2期173-176,共4页Journal of Northwest University（Natural Science Edition）

基　　金：西北大学科研基金资助项目(02NW16)

摘　　要：目的　研究PdH和PdH2的分子结构与势能函数。方法　采用数用相对论有效原子实势(RECP)和密度泛函(B3LYP)方法。结果　计算得到基态PdH,PdH2分子的电子状态分别为2Σ和1A1,几何构型为C∞V和C2v,基态能量分别为-191 75×10-10J和-192 65×10-10J。应用多体展式理论和最小二乘法研究得到了PdH和PdH2的势能函数的解析式。结论　研究结果正确反映了PdH和PdH2分子的结构特征,这个方法对于获得用于储氢材料计算机设计参数是可行的。AimStructure and potential energy functinns of PdH and PdH_2 molecule are studied. Methods Density functional (B3LYP) method with Relativistic Effective Core Potential (RECP) has been used to optimize the structures of PdH and PdH_2 molecules. ResultsResults show that the ground state of the PdH and PdH_2 molecules are^2∑ and ()~1A_1 respectively. The Potential energy functions of PdH and PdH_2 have been derived based on the many-body expansion theory and normal equation fitting. ConcluslonThe functions exactly show the structure characteristic of PdH and PdH_3 molecules, The results show that the present method is somehow reasonable to the computer design of the hydrogen storage material.

关 键 词：PDH PdH2 势能函数 分子结构 

分 类 号：O561.4[理学—原子与分子物理]