Electronic wave functions - A calculation of eight variational wave functions for C1, C1-, S and S-

Abstract

Abstract The variational co-detor method has been applied to calculate wave functions and energies for the P2 and S2 states of Cl, the S1 state of Cl , the P3, D1, S1 and P30 states of S and the P2 state of S. This is the first application of the method to atoms of the second chemical period, and is thus an application to considerably more complicated circumstances than have been previously examined. Except for the wave functions of the P2 state of Cl and the S1 state of Cl there are no records of any previous approximations of comparable accuracy to these wave functions, and no comparable predictions for any of the energy values. The introduction of relativistic corrections has been investigated and incorporated in this calculation. It was also found possible to adapt several sections of the calculation to the automatic calculating machine, the EDSAC, which has performed a considerable amount of the computation.