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Atomic and Molecular Calculations of Physical and Chemical Properties

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SELF-CONSISTENT FIELD, INCLUDING EXCHANGE AND SUPERPOSITION OF CONFIGURATIONS, W ITH SOME RESULTS FOR OXYGEN

 By D. R. Hartree, F.R.S., W. Hartree and Bertha Swirles

 Received 13 December 1938

 Computer Pioneers - Douglas Hartree

 1. Introduction 

The calculation of approximate wave functions for the normal configurations of the ions 0 +++, 0 ++, 0 +, and neutral O, and the calculation of energy values from the wave functions, was carried out some years ago by Hartree and Black (1933)- In this work, the one-electron radial wave functions were calculated by the method of the self- consistent field without exchange, but exchange terms were included in the calculation of the energy from these radial wave functions. In the energy calculations, the same radial wave functions were taken for each of the spectral terms arising from a single configuration; * consequently the ratios between the calculated intermultiplet separa­tions were exactly those given by Slater’s (1929) theory of complex spectra, f The ratios between the observed intermultiplet separations, however, depart considerably from these theoretical values (for example, we have for 0 ++.

 

 https://royalsocietypublishing.org/doi/pdf/10.1098/rsta.1939.0008

 

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