Vibrational Matrix Elements of the Quadrupole Moment of N2(X singlet Sigma(g)(+)).
AEROSPACE CORP EL SEGUNDO CALIF LAB OPERATIONS
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The quadrupole moment of the ground state of molecular nitrogen has been calculated with accurate Hartree-Fock and generalized valence bond wavefunctions. Its dependence on internuclear separation differs markedly in the two approximations, which reflects 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. Modified author abstract
- Atomic and Molecular Physics and Spectroscopy