Thesis & Dissertations

Electronic Structure of a Magnesium-alkaline compound


Using ab initio calculations, a theoretical investigation of the magnesium lithium MgLi molecule has been performed.Complete Active Space Self Consistent Field (CASSCF) followed by the Multi-reference Configuration Interaction (MRCI) including single and double excitations with Davidson correction (+Q) have been used to determinethe low-lying electronic states.Ab initio Calculationswere performed using the computational chemistry program MOLPRO taking advantage of the graphical user interface GABEDIT.The potential energy curves and the dipole moment curves have been investigated in this research for the twenty-nine low-lying doublet and quartet electronic states in the 2s+1Λ┬▒representation for which many states are represented for the first time.The electronic energy with respect to the ground state Te, the harmonic frequency ωe, the inter-nuclear distance Re, the rotational constant Be and the permanent dipole moment μ have been calculated for the bound states.The contribution of our calculations allows us to investigate and plot the transition dipole moment (TDM) curves which is due to the transition from the ground state for four low-lying excited states.A rovibrational study has been carried out by the use of canonical functions approach to investigate different vibrational levels for the bound states of MgLi molecule such that, the eigenvalue(vibrational energy) Ev, the rotational constant Bv, the centrifugal distortion constants Dv, and the abscissas of turning points Rmin and Rmax are calculated.The comparison of our results with experimental and theoretical data for several states has demonstrated a good accuracy for our predictions.Twenty-two electronicstates have been studied here for the first time.


Sahar Mahmoud Kassem


Mahmoud Abdallah El- Korek