Tables for Determining Atomic Wave Functions and Energies

Abstract

Tables have been constructed so that wave functions and energies, for any atomic state having $1s$, $2s$ and $2p$ electrons, can be computed by variational means. Exchange terms are included, so that singlet and triplet states can be minimized separately. By using the tables a state can be calculated in a few hours. A few of the possible states have been worked out. The best parameters, the total energies and the term values are given for the states $(1{s}^{2})^{1}S,(1s,2s)^{1}S,^{3}S;(1,2p)^{1}P,^{3}P; (1{s}^{2},2s)^{2}S; (1{s}^{2},2p)^{2}P; (1{s}^{2},2{s}^{2})^{1}S; (1{s}^{2},2s,2p)^{1}P,^{3}P; (1{s}^{2},2{p}^{2})^{1}S,^{1}D,^{3}P; (1{s}^{2},2{s}^{2},2p)^{2}P; (1{s}^{2},2{s}^{2},2{p}^{6})^{1}S$; of the atoms He, Li, Be, B, C, N, O, F, Ne, Na and Mg. The intramultiplet separations have been computed, including the spin-spin interaction when necessary: the check with experiment being fairly satisfactory. By the use of an empirical correction rule, term values can be predicted to within a few hundred wave numbers.