Structures and potential energy function of VH_2~+ molecule ions
Ran Ming · Journal of Atomic and Molecular Physics · 2007
From the electronic states and dissociative limits of the ground state of VH+2 molecule ions, using B3PW91 method, we apply SVP basis set to V atom, 6-311++G basis set to H atom and get a stable structure of VH+2(X3A2) molecule ions. The equilibrium geometry of the molecular structure is Re=0.1631?nm,∠HVH=112.3858°. At the same time, we calculate the vibrational frequency. Using many-body expansion method, we get the analytical potential energy function of VH+2 molecule ions at ground state. The potential energy surface precisely represents the equilibrium structure of VH+2(C2v) structure. The static state of reactive potential energy surface is discussed according to the potential energy function contours, and the structure of the VH+2 molecule ions is also explained by the hybrid orbital theory.