The molecular electronic structure of the twenty-six lowest lying states of Li2 at short and intermediate internuclear separations

Abstract

Abstract We compute and analyze the potential energy for the 26 lowest lying states of Li 2 which correspond asymptotically to the interaction of Li(2s 2 S) with Li(2s 2 S), Li(2p 2 P) or Li(3s 2 S), and the interaction of Li(2p 2 P) with Li(2p 2 P). Results are compared with available experimental and quantum mechanical potential energy curves and molecular constants. The errors in the present calculations are of nearly equal magnitude to, and in the opposite sense of, the optimized valence configuration calculations of Konowalow and Olson. Thus, a composite of the two forms a “most likely” ab initio potential curve which compares favorably with the most recent experimental results.