Quantum calculations of reaction probabilities for HO + CO→ H + CO2 and bound states of HOCO

Zhang, Dong H.; Zhang, John Z. H.
October 1995
Journal of Chemical Physics;10/15/1995, Vol. 103 Issue 15, p6512
Academic Journal
A time-dependent (TD) quantum wavepacket calculation of reaction probabilities is reported for the reaction HO + CO → H + CO2 for total angular momentum J=0. The dynamics calculation employs the potential-averaged five-dimensional model (PA5D) and is made possible by using a normalized angular quadrature scheme to minimize the requirement for computer memory. Reaction probabilities are obtained from the ground state as well as rotationally excited state in either one of the reactant diatoms. Strong resonances are found in the present study and calculated reaction probabilities are dominated by many narrow and overlapping resonances. These features are in qualitative agreement with several lower dimensional quantum dynamics studies. However, quantitative comparison of the present result with previously reported quantum calculations, including a recent planar four-dimensional (4D) calculation of Goldfield et al., shows that our calculated reaction probabilities are much smaller than those found in reduced dimensionality calculations. We also found reaction probability to be more sensitive to the rotational motion of CO than of HO. In addition to reaction probabilities, the bound state calculation for the stable intermediate complex HOCO has also been carried out and energies of several low-lying vibrational states are obtained. The potential energy surface (PES) of Schatz–Fitzcharles–Harding (SFH) is used in all the calculates presented in this paper. © 1995 American Institute of Physics.


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