Author(s)

Rawad Halabi, Mahmoud Korek^*

Faculty of Science, Beirut Arab University, Beirut, Lebanon.

Theoretical investigation of the lowest electronic states of ScS molecule, in the representation ^2s+1Λ^(+/-), 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 10 lowest electronic states. The eigenvalues E_v, the rotational constants B_v, and the centrifugal distortion constants D_v 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, 6 electronic states of the ScS molecule, between 11600 cm^-1 and 15000 cm^-1 are not yet observed experimentally and are investigated in the present work for the first time.

Ab Initio Calculation, Electronic Structure, Spectroscopic Constants, Potential Energy Curves, Dipole Moments, Vibration-Rotation Calculation

Halabi, R. and Korek, M. (2015) Electronic Structure and Spectroscopic Studies of the Molecule ScS. Journal of Modern Physics, 6, 546-552. doi: 10.4236/jmp.2015.65059.