Triple-dipole energies for H, He, Li, N, O, H₂, N₂, O₂, NO, N₂O, H₂O, NH₃and CH₄evaluated using pseudo-spectral dipole oscillator strength distributions

Abstract

Abstract Accurate values for the rotationally averaged triple-dipole dispersion energy coefficients, Cabc , 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 Cabc . 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. Additional informationNotes on contributorsDaniel 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.