Structure and analytical potential energy functions for the ground state of the OD,OT and DT

In this paper,the equilibrium geometries,harmonic frequencies and dissociation energies of the ground states of OD、OT、DT are calculated using density function theory and quadratic CI method including single and double substitutions(QCISD).Dissociation limits of the electronic ground states of OD、OT、DT are induced by using the principles of resolution,direct product and reduction of group representation and reversibility for the microscopic press.The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results.The spectroscopic data(αe,ωe and ωeχe) of each state is calculated through the relationship between analytical potential energy function and spectroscopic data,and compared with the experimental data.