Chemical Physics Letters, Vol.575, 115-121, 2013
Theoretical study with rovibrational and dipole moment calculation of the LaO molecule
The potential energy curves of the molecule LaO have been calculated. Multireference CI calculations were performed. The harmonic frequency omega(e), the internuclear distance r(e), the electronic energy with respect to the ground state T-e and the permanent dipole moment have been calculated for 19 states where 13 states have been studied for the first time. By using the canonical functions approach, the eigenvalues E-v, the constant B-v and the abscissas of the turning points r(min) and r(max) have been calculated. The comparison of these values to the results available in the literature shows a very good agreement. (C) 2013 Elsevier B. V. All rights reserved.