The quadrupole moment ( Theta zz ) of the ground state of molecular nitrogen has been calculated with accurate Hartree-Fock and generalized valence bond wavefunctions. The dependence of Theta zz on internuclear separation differs markedly in the two approximations, reflecting the inability of the Hartree-Fock wavefunction to correctly describe dissociation. This difference has a substantial effect on the calculated vibrational matrix elements of the molecular quadrupole moment, especially for large off-diagonality.
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Cartwright et al. (1974) studied this question.
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