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Jz301064w Guo Presentation

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Quantum Dynamics of the HO + CO H + CO2 Reaction on an Accurate Potential Energy Surface

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  • 1. Quantum Dynamics of the HO + CO → H + CO2 Reaction on an Accurate Potential Energy Surface Jianyi Ma, Jun Li, and Hua Guo* Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, United States *E-mail: hguo@unm.edu.J. Phys. Chem. Lett. 2012, Vol. 3, 2482 -2486 1
  • 2. Motivations  HO+COHOCOH+CO2 is one of most important combustion reactions.  Previous attempts to elucidate reaction dynamics were hampered by inaccuracies in potential energy surface.  Accurate quantum dynamics is necessary because of tunneling, but challenging due to heave atoms and deep wells. Globally accurate PES: Base on ~35000 UCCSD(T) F12b/AVTZ points.JCP, 136, 041103 (2012) Proprietary and Confidential 2 American Chemical Society
  • 3. Results Quantum reaction probability (J=0):  Small but monotonically increasing reaction probability.  Enhancement by OH vibrational excitation.  Tunneling important as PQCT<PQM at lower collision energy.  The complex forming reaction experiences bottlenecks in both entrance and exit channels.Proprietary and Confidential 3American Chemical Society
  • 4. Results Rate constant (J-shifting approximation):  Better agreement with experimental data than that on an earlier (LTSH) potential energy surface, due apparently to improvement in potential energy surface  In reasonable agreement with QCT results.Proprietary and Confidential 4American Chemical Society
  • 5. Conclusions Full-dimensional quantum scattering calculations on the new ab-initio-based HOCO PES yield a better agreement with experimental rate constants. They also confirm the promotional effect of the OH vibrational excitation on the reactivity and the importance of tunneling in this reaction. This work paves the way for more extensive quantum scattering calculations that would include J > 0 partial waves and possibly final-state resolution. Acknowledgments This work was funded by Department of Energy (DE-FG02-05ER15694). We thank J. M. Bowman and D. H. Zhang for stimulating discussions.Proprietary and Confidential 5American Chemical Society

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