Generalized valence bond calculations on the ground state (X 1Σ+g) of nitrogen

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Abstract
Accurate generalized valence bond calculations (GVB) have been carried out on the ground state (X 1Σ+g) of the nitrogen molecule for internuclear distances from 0.80 to 5.00 Å. For comparative purposes, corresponding Hartree–Fock (HF) and valence bond (VB) calculations are also reported. While accounting for only ∼25% of the correlation energy of N2 at R=Re, the GVB calculations account for ∼80% of the molecular extra correlation energy, and yield a dissociation energy of 8.58 eV (compared to 5.08 eV from the HF corresponding calculations). In addition to considerably improving on the HF and VB descriptions of N2, the GVB wavefunction retains a simple orbital form which is susceptible to analysis in terms of nonclassical, as well as classical, chemical concepts.

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