CALCULATION OF BASIC PARAMETERS NECESSARY FOR QUANTUM CHEMICAL CALCULATIONS ON BORON-CONTAINING MOLECULES. 1. ONE-CENTER ELECTRON REPULSION INTEGRAL (PP/PP)B
MARTIN MARIETTA CORP BALTIMORE MD RESEARCH INST FOR ADVANCED STUDIES
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A modified one-center electron repulsion integral pppp for boron which takes into account electron correlation effects was evaluated by expansion of the energies of the boron atom and its positive and negative ions as a function of spectroscopic term values. The values for ppppB calculated from two different pairs of valence states are very close ppppB 7.094 ev, and ppppB 6.976 ev.
- Physical Chemistry