Publication Abstracts

Palma et al. 1988

Palma, A., S. Green, D.J. DeFrees, and A.D. McLean, 1988: Intermolecular potential for thermal H2O-He collisions. J. Chem. Phys., 89, 1401-1407, doi:10.1063/1.455139.

Theoretical potentials for rotational excitation of H2O by He were constructed via several methods, all of which start with a large basis set SCF interaction. The semiempirical Hartree-Fock with damped dispersion (HFD) model adds a damped long-range attraction with parameters adjusted to fit experimental total differential cross sections. Purely ab initio potentials add correlation energies obtained via perturbation theory (MP2 and MP4) or a variational method (ICF1). Scattering calculations were performed on all surfaces to compare with available beam scattering and pressure broadening data and to assess sensitivity of of state-to-state rates to uncertainties in the potential. From comparison with the limited experimental data, the ICF1 surface appears to be marginally better than the MP4 surface. Thermal rates calculated from this surface should be accurate to better than 50%, at least for the larger, more important rates.

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BibTeX Citation

  author={Palma, A. and Green, S. and DeFrees, D. J. and McLean, A. D.},
  title={Intermolecular potential for thermal H2O-He collisions},
  journal={Journal of Chemical Physics},

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RIS Citation

ID  - pa02100q
AU  - Palma, A.
AU  - Green, S.
AU  - DeFrees, D. J.
AU  - McLean, A. D.
PY  - 1988
TI  - Intermolecular potential for thermal H2O-He collisions
JA  - J. Chem. Phys.
JO  - Journal of Chemical Physics
VL  - 89
SP  - 1401
EP  - 1407
DO  - 10.1063/1.455139
ER  -

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