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Citation: WANG Rong, JIANG Gang, MENG Da-Qiao, ZHU Zheng-He. Potentional Energy Functions and the First Vertical Ionization Potential of XOⁿ⁺ (X=Ru, Rh, Pd|n=0, 1)[J]. Acta Physico-Chimica Sinica, ;2009, 25(06): 1103-1106. doi: 10.3866/PKU.WHXB20090617 shu

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

1.
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P. R. China

Received Date: 25 December 2008
Available Online: 6 April 2009

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.
- XOn+(X=Ru, Rh, Pd; n=0, 1),
- Potential energy function,
- Vertical ionization potential
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Potentional Energy Functions and the First Vertical Ionization Potential of XOn+ (X=Ru, Rh, Pd|n=0, 1)

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通讯作者: 陈斌, bchen63@163.com

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