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

Abstract

Nitrogen $\text{1s}$ 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 $\text{1s}$ binding energies to be obtained for both ionic and nonionic compounds.