Theoretical Electronic Structure of the Lowest-Lying Electronic States of the CaCl Molecule

H. Jawhari, M. Korek, R. Awad, M. R. Sakr

Abstract


The potential energy curves of 10 doublet and 5 quartet low-lying electronic states of CaCl molecule have been investigated by using the Complete Active Space Self Consistent Field (CASSCF) with Multi Reference Configuration Interaction (MRCI) using effective core potential for both atoms. Based on the investigated PECs, the harmonic frequency we, the internuclear distance Re, the dipole moment, and the electronic energy with respect to the ground state Te have been calculated for the considered electronic states. A rovibrational study has been performed with the calculation of the eigenvalue Ev, the rotational constant Bv and the abscissas of the turning points Rmin and Rmax. The comparison between the values of the present work and those available in the literature for several electronic states shows a very good agreement. Nine new excited electronic states have been investigated here for the first time.


Full Text: PDF DOI: 10.5539/apr.v6n4p97

Creative Commons License
This work is licensed under a Creative Commons Attribution 3.0 License.

Applied Physics Research   ISSN 1916-9639 (Print)   ISSN 1916-9647 (Online)

Copyright © Canadian Center of Science and Education

To make sure that you can receive messages from us, please add the 'ccsenet.org' domain to your e-mail 'safe list'. If you do not receive e-mail in your 'inbox', check your 'bulk mail' or 'junk mail' folders.

doaj_logo_new_120 images_120. proquest_logo_120 lockss_logo_2_120 udl_120.