Thesis & Dissertations

Electronic Structure of the NaSr diatomic molecule


A theoretical investigation of the Sodium Strontium (NaSr) molecule is performed using ab initio calculations. The low-lying electronic states are determined by 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 dipole moment curves have been investigated for the twenty-seven low-lying electronic states in the 2s+1Λ± representation. The harmonic frequency 𝜔𝑒, the inter-nuclear distance 𝑅𝑒, the rotational constant 𝐵𝑒, and the electronic energy with respect to the ground state 𝑇𝑒 have been calculated. By using the canonical functions approach, the vibrational energy 𝐸v, the rotational constants 𝐵v, the centrifugal distortion constants 𝐷v, and the abscissas of turning points 𝑅min and 𝑅max have been determined for various vibrational levels of different electronic states of the molecule NaSr. The comparison of our results with the theoretical data for the doublet and quartet ground states has demonstrated a good accuracy for our predictions. Twenty five electronic states have been studied here for the first time.


Tanya Hanna Atallah


Mahmoud Abdallah El- Korek