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

1954; Royal Society; Volume: 246; Issue: 917 Linguagem: Inglês

10.1098/rsta.1954.0004

2054-0272

Samuel Francis Boys, V. E. Price,

Scientific Measurement and Uncertainty Evaluation

The variational co-detor method has been applied to calculate wave functions and energies for the P 2 and S 2 states of Cl, the S 1 state of Cl , the P 3 , D 1 , S 1 and P 3 0 states of S and the P 2 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 P 2 state of Cl and the S 1 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.