Quantum chemistry ab initio and the ground state(x~1∑~+)of DF

The equilibrium structure and dissociation energy of DF molecule at the ground state are calculated and optimized using quantum chemistry methods CCSD(T)and QCISD(T) at the 6-311++G** and cc-pvdz basis set.The equilibrium nuclear distance is in good argeement with experiment data.The analytic potential energy function of DF at the ground state is derived by least square fitting to the MurrellSorbie function,and the force constants and the optical constants are calculated.The calculating results are in good agreement with the experiment data.