Triple-dipole energies for H, He, Li, N, O, H₂, N₂, O₂, NO, N₂O, H₂O, NH₃ and CH₄ evaluated using pseudo-spectral dipole oscillator strength distributions

Abstract

Accurate values for the rotationally averaged triple-dipole dispersion energy coefficients, C_abc , have been determined for all possible triple interactions involving ground state H, He, Li, N, O, H₂, N₂, O₂, NO, N₂O, H₂O, NH₃ and CH₄. The calculations have been carried out using pseudo-spectral theory by employing pseudo-dipole oscillator strength distributions for each of the species. This permits the 455 relevant triple-dipole interaction constants to be evaluated economically without sacrificing accuracy. These results are used to make self-consistent tests of the reliability of various combination rules for the C_abc . In particular the combination rule due to Tang, involving like species triple-dipole constants, is found to be very satisfactory. The importance of triple-dipole interaction energies, and some problems in their use, are also discussed briefly.

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Notes on contributors

Daniel J. Margoliash

Associated with the Centre for Interdisciplinary Studies in Chemical Physics.

Timothy R. Proctor

Associated with the Centre for Interdisciplinary Studies in Chemical Physics.

William J. Meath

Associated with the Centre for Interdisciplinary Studies in Chemical Physics.