Electronic Structure with Rovibrational an Dipole Moment Calculation of the Molecule Scs


Theoretical investigation of the lowest electronic states of ScS molecule, in the representation 2s+1􁔺(+/-), has been performed via CASSCF and MRCI (single and double excitations without Davidson correction) calculations. The calculated Potential Energy Curves (PECs), Permanent Dipole Moment Curves (PDMCs), and spectroscopic constants are reported for the ten lowest electronic states. The eigenvalues Ev, the rotational constants Bv, and the centrifugal distortion constants Dv have been calculated for various vibrational levels. The comparison of the present results with the available experimental data in literature shows an overall good agreement. To the best of our knowledge six electronic states of the ScS molecule, between 11600 cm-1 and 15000 cm-1 are not yet observed experimentally, are investigated in the present work for the first time.


El Korek M.A.


Halabi R.

Journal/Conference Information

Journal of Modern Physics,