On the Electronic Structure of Some Nitrogen-Containing Molecules as Studied by Ab Initio SCF MO Calculations and High-Energy Electron Spectroscopy

Nitrogen 1s binding energies in HN3 and the potassium salts of NO2−, NO3−, and N3− are measured and interpreted in terms of ab initio SCF MO calculations. The valence orbitals must be represented by a double-zeta basis of STO's to adequately interpret the chemical shifts. Inclusion of the lattice potential in the case of the ionic compounds allows a good correlation between calculated and experimental 1s binding energies to be obtained for both ionic and nonionic compounds.