Electronic Structure with Rovibrational and Dipole Moment Calculations of the LaS Molecule
Physical Science International Journal · pp. 176–190 · Published 2 Apr 2013
Abstract
The potential energy and the dipole moment curves have been investigated for the 23 lowest electronic states in the representation of the molecule LaS via CASSCF. Multireference CI calculations (single and double excitations with Davidson corrections) were performed by using Gaussian basis sets for the two considered atoms. The harmonic frequency we, the internuclear distance re and the electronic energy with respect to the ground state Te have been calculated for 23 electronic states along with the rovibrational data Ev and Bv. Nineteen electronic states have been studied here for the first time. The comparison of the investigated values with the theoretical and experimental results available in the literature shows a very good agreement.
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