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List of Publications by Department for the Academic Year Ab initio calculations and rovibrational studies of the calcium halides diatomic molecules

Abstract

The potential energy curves (PECs) of the ground and many low-lying excited electronic states of CaBr and CaCl molecules have been obtained using ab initio methods. The internally contracted multireference configuration interaction method (MRCI) has been done for both molecules while the second-order multireference perturbation theory (RS2) has been done only for CaBr molecule with the same configuration spaces. Twenty seven singlet states and twelve quartet ones are obtained for CaBr molecule while ten singlet states and five quartet ones are obtained for CaCl molecule. Effective core potentials are used for all atoms. Based on the investigated PECs, the spectroscopic constants Te, Re, ωe and Be have been determined. A rovibrational study has been performed with the calculation of the eigenvalue Ev and the rotational Bv and the CDC respectively. The present results are in good agreement with the experimental data available at present. We also calculate the vibrational levels for each state, and they are in excellent agreement with the experimental data. It implies that the method to determine the molecular properties through calculating PECs and solving the Schrodinger equation of nuclear motion is effective for both molecules.

Author(s)

Hussam Habib Jawhari

Coauthor(s)

Prof. Mahmoud El Korek, Prof. Ramadan Khamis Awad, Dr. Mahmad Sakr