The bindng energy of the nitrogen molecule

Abstract

A recent self-consistent field molecular orbital calculation on the nitrogen molecule by Scherr is extended to include configuration interaction. In this way the calculated binding energy De is increased from 1.19 electron volts to 3.29 electron volts. The extended calculation is then modified to make allowance for the effects of intra-atomic electron correlation. The result of this modified calculation (De>9.18 ± 0.5 eV) is consistent only with the higher of the two spectroscopic values (7.52, 9.91 eV). Configuration interaction is much less important in the modified calculation than in the orbital calculation.