Theoretical Calculation of the Low-Lying Electronic States of the Molecule LaH


The potential energy curves of the low-lying electronic states of the molecule LaH have been reported via CASSCF method with multireference calculations (single and double excitations with Davidson corrections). Twenty four low-lying electronic states of LaH molecule in the representation 2s+1􁔺(+/-) below 20 000 cm-1 have been investigated. The harmonic frequency 􀮩e, the equilibrium internuclear distance Re, the rotational constants Be and the electronic energy with respect to the ground state Te have been calculated for these states. Twelve new electronic states are investigated in present work for the first time that are not yet observed experimentally. Using the canonical functions approach, the eigenvalues Ev, the rotational constants Bv, the centrifugal distortion constants Dv and the abscissas of the turning points Rmin and Rmax have been calculated for the investigated electronic states up to the vibrational level v = 43.


El Korek M.A.


Mahmoud S.

Journal/Conference Information

Canadian Journal of Chemistry,