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Related Experiment Videos

Intermolecular potential for thermal H2O-He collisions.

A Palma1, S Green, D J DeFrees

  • 1Department of Chemistry, Columbia University, New York 10027, USA.

The Journal of Chemical Physics
|August 1, 1988
PubMed
Summary

Theoretical potentials for rotational excitation of water (H2O) by helium (He) were developed. The ICF1 potential model showed the best agreement with experimental data, suggesting accurate thermal rates for H2O-He collisions.

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Area of Science:

  • Chemical Physics
  • Quantum Chemistry
  • Molecular Dynamics

Background:

  • Accurate intermolecular potentials are crucial for understanding and predicting molecular collisions.
  • Rotational excitation of small molecules like water by noble gases is a fundamental process in astrophysics and atmospheric science.

Purpose of the Study:

  • To construct and compare theoretical potential energy surfaces for the interaction of water (H2O) with helium (He).
  • To assess the accuracy of different theoretical methods in reproducing experimental scattering data.
  • To determine the most reliable potential for calculating state-to-state rotational transition rates.

Main Methods:

  • Ab initio calculations including configuration interaction (CI) and Møller-Plesset perturbation theory (MP2, MP4).
Keywords:
NASA Discipline ExobiologyNASA Discipline Number 52-10NASA Program ExobiologyNon-NASA Center

Related Experiment Videos

  • Semiempirical Hartree-Fock with damped dispersion (HFD) model.
  • Scattering calculations to simulate H2O-He collisions.
  • Comparison with experimental total differential cross sections and pressure broadening data.

    • Main Results:

    • Several theoretical potential energy surfaces were generated using various quantum chemical methods.
    • Scattering calculations were performed on all generated surfaces.
    • The ICF1 ab initio potential showed the best agreement with limited experimental data compared to MP4 and HFD potentials.
    • Thermal rates calculated from the ICF1 surface are estimated to be accurate within 50% for significant rates.

    Conclusions:

    • The ICF1 potential energy surface is identified as the most promising for describing H2O-He interactions.
    • The study highlights the sensitivity of state-to-state rates to the accuracy of the intermolecular potential.
    • The developed potentials can be used for further theoretical investigations of H2O-He collisional dynamics.