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

Author Institution: Department of Chemistry, The Ohio State University; Department of Chemistry and Chemical Engineering, Stevens Institute of Technology; Institute fur Physikalische Chemie der T. U. Munchen, Stevens Institute of TechnologyAb 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."