CALCULATION OF BASIC PARAMETERS NECESSARY FOR QUANTUM CHEMICAL CALCULATIONS ON BORON-CONTAINING MOLECULES. 1. ONE-CENTER ELECTRON REPULSION INTEGRAL (PP/PP)B

Abstract

A modified one-center electron repulsion integral (pp/pp) 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 (pp/pp)B calculated from two different pairs of valence states are very close: (pp/pp)B = 7.094 ev, and (pp/pp)B = 6.976 ev.

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Document Details

Document Type
Technical Report
Publication Date
Dec 01, 1962
Accession Number
AD0295629

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  • Gaston Berthier
  • Joyce J. Kaufman

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  • Martin Marietta

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