TITLE:
Theoretical Calculation of the Low-Lying Electronic States of the Molecule PbO
AUTHORS:
Diana Kaeen, Mahmoud Korek, Saleh Nabhan Abdulal, Ramadan Awad
KEYWORDS:
Ab Initio Calculation, PbO Molecule, Potential Energy Curves, Spectroscopic Constants, Dipole Moment, Rovibrational Calculation
JOURNAL NAME:
Journal of Modern Physics,
Vol.6 No.8,
July
30,
2015
ABSTRACT: The potential energy curves of the lowest 20 electronic states in the representation 2s+1Λ(±) of the molecule PbO have been investigated via ab initio CASSCF and MRCI (single and double 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 with respect to the ground state have been calculated along with the permanent dipole moment for the different bound investigated electronic states. By using the canonical functions approach, the eigenvalues Ev, the rotational constant Bv and the abscissas of the turning points Rmin and Rmax have been calculated. The comparison of these values with those available in the literature shows a very good agreement.