Theoretical electronic structure of the lowest-lying states of the LaCl molecule

Ab initio CASSCF/MRCI calculations have been performed for the molecule LaCl, for 11 molecular states in the representation (2Sdivided by1)Lambda((divided by/-)) (neglecting spin-orbit effects). The corresponding 25 molecular states in the representation Omega(+/-) (including spin-orbit effects) have been subsequently determined using a semi-empirical spin-orbit pseudopotential built up for lanthanum. Calculated potential energy curves and spectroscopic constants are reported, to the best of our knowledge they are the first ones for excited states of this molecule. Comparison of present data with experimental results available in literature show a good agreement. (C) 2004 Elsevier B.V. All rights reserved.