Radial moment analysis of isovalent hybridization in N 2

A radial moment analysis has been performed for the Hartree–Fock molecular orbitals of the nitrogen molecule. The objective of the analysis was to determine the extent of isovalent hybridization in even and odd sigma molecular orbitals. The radial moment analysis for the LC ‐ SCF ‐ AO fragments of the 2σ g , 2σ u , and 3σ g molecular orbitals substantiates Mulliken's earlier conjecture concerning promotion into 3 s atomic orbitals for the 3σ g molecular orbital. The concept of free isovalent hybridization is discussed in terms of the atomic orbital shape defined by the extracted moments.