Investigations on wave functions and expectation values of selected many-electron atoms in a model-potential treatment

Abstract

Using one-electron model potentials, the pseudopotential method is applied to calculate ground-state energies and a number of expectation values of alkali negative ions Na−, K−, Rb− and Cs−, alkali-earth atoms Mg, Ca, Sr, Ba and Ra, and Zn, Cd and Hg atoms. Correlated model wave functions are used, and the dependence of the results on the trial wave function is investigated. The calculated quantities are in very good agreement with the experimental values and more sophisticated calculations. As a rule, the present results are superior to any similar results obtained up to now within the pseudopotential method. Calculation shows that energy results for two-electron systems are insensitive to the form of the trial wave function chosen, when the one-electron model potential is expected to be constructed satisfactorily from the view-point of the pseudopotential theory. On the other hand, accurate correlated wave functions compensate, at least in part, for the inaccuracy of the one-electron model potentials. The good general agreement of our results with the results available from the literature indicates that it is possible for various classes of atomic many-electron systems and processes to construct model potentials and model wave functions that can be safely regarded as physically « effective ». All the parameters of the calculated wave functions are reported.