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
基态XOn+(X=Ru, Rh, Pd|n=0, 1)的势能函数和第一垂直电离势
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.
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关键词:
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XOn+(X=Ru, Rh, Pd; n=0, 1)
- / 势能函数
- / 垂直电离势
English
Potentional Energy Functions and the First Vertical Ionization Potential of XOn+ (X=Ru, Rh, Pd|n=0, 1)
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.
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