基态XO^(n+)(X=Ru,Rh,Pd;n=0,1)的势能函数和第一垂直电离势  

Potentional Energy Functions and the First Vertical Ionization Potential of XO^(n+)(X=Ru,Rh,Pd;n=0,1)

作　　者：王蓉[1] 蒋刚[1] 蒙大桥[2] 朱正和[1] 

机构地区：[1]四川大学原子与分子物理研究所,成都610065 [2]中国工程物理研究院表面物理与化学国家重点实验室,四川绵阳621907

出　　处：《物理化学学报》2009年第6期1103-1106,共4页Acta Physico-Chimica Sinica

基　　金：表面物理与化学国家重点实验室基金项目(08H0135)资助

摘　　要：运用原子分子反应静力学原理推导出XOn+(X=Ru,Rh,Pd;n=0,1)的基态电子状态及离解极限.运用密度泛函的B3P86方法和LANL2DZ赝势基组及aug-cc-pVTZ全电子基组,对XOn+(X=Ru,Rh,Pd;n=0,1)体系进行计算,获得了这些分子及其离子基态的Murrell-Sorbie解析势能函数.同时计算了XOn+(X=Ru,Rh,Pd;n=0,1)的光谱数据,计算了XO(X=Ru,Rh,Pd)中性分子的第一垂直电离势.Based on the atomic and molecular reaction statics, the ground electronic states of XO^n＋ （X=Ru, Rh, Pd; n=0, 1） and their corresponding dissociation limits were systematically examined. Using the density functional B3P86 method in conjunction with the LANL2DZ basis set for X atoms and aug-cc-pVTZ basis set for O atom, we investigated molecular equilibrium geometries and dissociation energies for these systems. Analytical potential energy functions of XO^n＋ （X=Ru, Rh, Pd; n=0, 1） were determined using the Murrell-Sorbie function. Spectroscopic data for XO^n＋ （X=Ru, Rh, Pd; n=0, 1） and the first vertical ionization potentials of the neutral XO （X=Ru, Rh, Pd） molecules were calculated as well.

关 键 词：XO^(n+)(X=Ru Rh Pd n=0 1) 势能函数 垂直电离势 

分 类 号：O641.1[理学—物理化学]