Abstract
The equilibrium geometry of the ground electronic state of PS2 are calculated using B3LYP, B3P86, CCSD(T), and QCISD(T) methods with 6-311G** and cc-pVTZ basis sets. Compared with the experimental values and other available theoretical results, B3P86/cc-pVTZ method can give best energy calculations for PS2 molecule. Based on the principle of atomic and molecular reaction statics, the possible electronic states and their reasonable dissociation limits of PS2 molecule are determined. Then the contour potential lines of PS2 molecule is first derived in many-body expansion method form. The potential curves correctly reproduce the configurations and the dissociation energy for the PS2 molecule.
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