Publications

The potential energy and dipole moment curves for the lowest electronic states in the representation 2s+1() of CdX (X = F, Cl, Br, I) molecules are investigated via complete active space self-consistent field (CASSCF) and multi-reference configuration interaction MRCI (single and double excitation with Davidson correction). For the bound states of CdX diatomic molecules the bond distances Re, the vibrational harmonic frequencies !e, the rotational constants Be, the electronic energies relative to the ground state Te, and the permanent and transition dipole moments have been computed. The dissociation energy limits of the atomic levels of CdX compounds are also calculated. The transition dipole moment between the ground state X2+ and (2)2+ is investigated. Consequently, the transition dipole moment values of the upper state at its equilibrium position j21j, the emission angular frequency !21, the Einstein coefficients of spontaneous and induced emissions (A21 and B! 21), the spontaneous radiative lifetime spon, the emission cross section 0, the line strength and the emission oscillator strength f 21 are calculated along with the ionicity of the X2+ and (2)2+ states. The eigenvalues Ev, the rotational constants Bv, the centrifugal distortion constants Dv and the abscissas of the turning points Rmin and Rmax of X2+ states of the CdX diatomics are computed. The comparison of the results with those available in literature shows a very good agreement