Abstract
Based on the atomic and molecular 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 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 XOn+(X=Ru,Rh,Pd;n=0,1) were determined using the Murrell-Sorbie function. Spectroscopic data for XOn+(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.
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