TITLE:
Electronic Structure of the Cesium Oxide Molecule CsO
AUTHORS:
Diana Kaeen, Mahmoud Korek, Saleh Nabhan Abdulal
KEYWORDS:
ab Initio Calculation, CsO Molecule, Potential Energy Curves, Spectroscopic Constants
JOURNAL NAME:
Journal of Modern Physics,
Vol.6 No.13,
October
29,
2015
ABSTRACT: Adiabatic potential energy curves of 12 doublet and quartet lowest spinless electronic states of the molecule CsO have been investigated via ab initio CASSCF and MRCI (doublet and quartet excitations with Davidson correction) calculations. The spectroscopic constants such as vibrational harmonic frequency ωe, the internuclear distance at equilibrium Re, the rotational constant Be, and the electronic transition energy Te of the ground and the excited electronic states have been calculated by fitting the energy values around the equilibrium position to a polynomial in terms of the internuclear distance. The comparison of these values to those available in the literature shows a good agreement.