Knowledge Bank

Accurate generalized valence bond (GVB) and GVB configuration interaction (GVB-CI) calculations have been carried out on the ground state of the nitrogen molecule for internuclear distances from 0 80 to 5.00 \AA. From a Dunham analysis of the resulting potential energy curves we obtained the spectroscopic constants given in Table I. [FIGURE] In addition, the molecular quadrupole moment and electric field gradient were calculated with the GVB wavefunction; the dependence of these properties upon the internuclear separation differs substantially from that obtained in the Hartree-Fock approximation. We will discuss in detail the GVB description of the electronic structure of the ground state of the nitrogen molecule, contrasting this simple description whenever appropriate with the Hartree-Fock and CI descriptions.