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Selection Rules For Vibrational Energy Loss By Resonant Electron Impact In Polyatomic Molecules, Gordon A. Gallup
Selection Rules For Vibrational Energy Loss By Resonant Electron Impact In Polyatomic Molecules, Gordon A. Gallup
Gordon Gallup Publications
Approximate expressions for inelastic elements of the S matrix are given in terms of integrals over vibrational functions and R-matrix electron states. The magnitude and symmetry of these integrals determine the vibrations that are excited by various resonances, and the present analysis successfully predicts the spectra measured for benzene, ethylene, and formaldehyde. The recently observed s-wave component in the rotational excitation of N2 is also explained by the treatment. The theory shows how vibrational excitation can give information about the symmetries of resonant electronic states. This can be particularly useful when angular distribution measurements are unavailable.
Comment On ‘‘Valence-Bond Theory And The Evaluation Of Electronic Energy Matrix Elements Between Nonorthogonal Slater Determinants’’, Gordon A. Gallup
Comment On ‘‘Valence-Bond Theory And The Evaluation Of Electronic Energy Matrix Elements Between Nonorthogonal Slater Determinants’’, Gordon A. Gallup
Gordon Gallup Publications
In a recent article [Phys. Rev. A 31, 2107 (1985)] Leasure and Balint-Kurti claim to give a more efficient algorithm than any previously available for determining matrix elements of the Hamiltonian in valence-bond calculations. Actually, an algorithm of no significant difference and the same efficiency has been available since 1972 and has been applied to valence-bond calculations.