物理化学学报 >> 2009, Vol. 25 >> Issue (06): 1103-1106.doi: 10.3866/PKU.WHXB20090617

研究论文 上一篇    下一篇

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

王蓉, 蒋刚, 蒙大桥, 朱正和   

  1. 四川大学原子与分子物理研究所, 成都 610065|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
  • 收稿日期:2008-12-25 修回日期:2009-03-17 发布日期:2009-06-05
  • 通讯作者: 朱正和 E-mail:zhuxm@scu.edu.cn

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

WANG Rong, JIANG Gang, MENG Da-Qiao, ZHU Zheng-He   

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P. R. China|National Key Laboratory for Surface Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621907, Sichuan Province, P. R. China
  • Received:2008-12-25 Revised:2009-03-17 Published:2009-06-05
  • Contact: ZHU Zheng-He E-mail:zhuxm@scu.edu.cn

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.

关键词: XOn+(X=Ru, Rh, Pd, n=0, 1), 势能函数, 垂直电离势

Abstract:

Based on the atomic andmolecular reaction statics, the ground electronic states of XOn+ (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 forXatoms and aug-cc-pVTZ basis set for Oatom, we investigated molecular equilibrium geometries and dissociation energies for these systems. Analytical potential energy functions of XOn+ (X=Ru, Rh, Pd; n=0, 1)were determined using theMurrell-Sorbie function. Spectroscopic data forXOn+ (X=Ru, Rh, Pd; n=0, 1) and the first vertical ionization potentials of the neutral XO(X=Ru, Rh, Pd) moleculeswere calculated aswell.

Key words: XOn+(X=Ru, Rh, Pd, n=0, 1), Potential energy function, Vertical ionization potential

MSC2000: 

  • O641