TITLE:
Electronic Structure and Spectroscopic Studies of the Molecule ScS
AUTHORS:
Rawad Halabi, Mahmoud Korek
KEYWORDS:
Ab Initio Calculation, Electronic Structure, Spectroscopic Constants, Potential Energy Curves, Dipole Moments, Vibration-Rotation Calculation
JOURNAL NAME:
Journal of Modern Physics,
Vol.6 No.5,
April
9,
2015
ABSTRACT: 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 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, 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.