Vibrational Matrix Elements of the Quadrupole Moment of N2(X singlet Sigma(g)(+)).
Abstract
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)
Document Details
- Document Type
- Technical Report
- Publication Date
- May 15, 1974
- Accession Number
- AD0781384
Entities
People
- David C. Cartwright
- Thom H. Dunning Jr.
Organizations
- The Aerospace Corporation