Accession Number:

AD0295629

Title:

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

Descriptive Note:

Corporate Author:

MARTIN MARIETTA CORP BALTIMORE MD RESEARCH INST FOR ADVANCED STUDIES

Personal Author(s):

Report Date:

1962-12-01

Pagination or Media Count:

22.0

Abstract:

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.

Subject Categories:

  • Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE