SPIN-ORBIT CI STUDY OF VALENCE AND RYDBERG STATES OF LiBe

Abstract

Ab initio spin-orbit full configuration interaction calculations in the context of relativistic effective core potentials are reported for the weakly bound metal dimer LiBe, a 3-valence-electron system. The effects of basis set on the energies of valence and Rydberg states of the cluster are discussed, as are the effects of truncation of the CI on the energy of the latter states. Results at the dissociative limit of 40 bohr are compared to the experimental atomic spectra.""