Thesis & Dissertations

The low-lying doublet and quartet electronic states are investigated theoretically via the Complete Active Space Self Consistent Field (CASSCF) followed by the Multi-reference Configuration Interaction (MRCI) including single and double excitations with Davidson correction (+Q). Ab initio calculations were performed using the computational chemistry program MOLPRO taking advantage of the graphical user interface GABEDIT. In this research, the potential energy curves and the permanent dipole moment curves for the Strontium Lithium molecule (Srli) have been investigated for the twenty nine low-lying electronic states in the 2s+1Λ(±) representation. The transition dipole moment curves have been also computed between the ground electronic state and three excited electronic states. The harmonic frequency , We the internuclear distance Re , the rotational constant Be, and the electronic energy with respect to the ground state Te and the dipole moment Ue have been calculated. Moreover, the canonical functions approach has been utilized to determine the vibrational energy Ev , the rotational constants Bv , the centrifugal distortion constants Dv , and the abscissas of turning points Rmin and Rmax and for various vibrational levels of different electronic states of the molecule SrLi up to vibrational level v=44. The comparison of our results with the theoretical data for several states has demonstrated a good accuracy for our predictions. In this research, twenty two electronic states have been studied here for the first time.