Acta Phys. -Chim. Sin. ›› 2009, Vol. 25 ›› Issue (06): 1103-1106.doi: 10.3866/PKU.WHXB20090617

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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

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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