Ab initio calculation of atomic spin-orbit coupling constants using a universal systematic sequence of even-tempered exponential-type basis sets

Abstract

Ab initio calculations of spin-orbit coupling constants are reported for a number of first-row atoms and ions using a universal systematic sequence of even-tempered basis sets of exponential-type functions. The convergence of the calculations with respect to size of basis set is examined and extrapolation to the basis set limited made. The importance of the present atomic calculations to the determination of the fine structure in molecules is discussed.