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Full-dimensional quantum dynamics calculations of H(2)-H(2) collisions.

N Balakrishnan¹, G Quéméner, R C Forrey

¹Department of Chemistry, University of Nevada Las Vegas, Las Vegas, Nevada 89154, USA. naduvala@unlv.nevada.edu

The Journal of Chemical Physics

|January 12, 2011

Summary

Quantum dynamics calculations show the Hinde potential energy surface (PES) accurately predicts energy transfer in para-hydrogen molecule (H2) collisions. This PES aligns better with experimental data for rotational and vibrational transitions compared to the BMKP PES.

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Area of Science:

Quantum dynamics
Chemical physics
Molecular collisions

Background:

Understanding energy transfer in molecular collisions is crucial for various fields, including astrochemistry and gas-phase reaction dynamics.
Accurate potential energy surfaces (PES) are essential for reliable quantum dynamics calculations.

Purpose of the Study:

To perform quantum dynamics calculations of rotational and vibrational energy transfer in para-hydrogen molecule (H2) collisions.
To compare the accuracy of two different potential energy surfaces (PES), the Hinde PES and the Boothroyd, Martin, Keogh, and Peterson (BMKP) PES, against experimental data.

Main Methods:

Quantum dynamics calculations were performed for H2-H2 collisions.
Collision energies ranged from the ultracold limit to thermal energies.
Results were obtained using the full-dimensional Hinde PES and the BMKP PES for comparison.

Main Results:

The Hinde PES provided results in better agreement with experimental data for vibrational relaxation and rotational excitations compared to the BMKP PES.
A previously identified near-resonant energy transfer mechanism was reproduced by the Hinde PES, indicating its robustness.
Vibrational relaxation, in the absence of near-resonance, is primarily governed by the anisotropy of the PES.

Conclusions:

The Hinde PES offers a more accurate description of rotational and vibrational transitions in H2-H2 collisions, particularly for low vibrational quantum numbers (v ≤ 1).
The study validates the accuracy of the Hinde PES for simulating energy transfer processes in hydrogen molecule collisions.