Structure and Analytical Potential Energy Function of the Ground State of HS Molecule

The dissociation energy,equilibrium geometry and harmonic frequency of the ground state X2Π of molecule HS are calculated with the density fungtional theory(B3P86,B3LYP)and two kinds of quadratic configuration-interaction methods(QCISD,QCISD(T))presented in Gaussian03 program package The reasonable dissociation limit for the state X2Π is derived.The whole potential energy curve for the state have a least-squares fit to the Murrell-Sorbie function.The spectroscopic data(Be,αe,ωe,and ωeχe) and the force const...