Quantum calculations of reaction probabilities for HO + CO{r_arrow} H + CO{sub 2} and bound states of HOCO

Journal Article · Sun Oct 15 04:00:00 EDT 1995 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.470377· OSTI ID:119206

Zhang, D H; Zhang, J Z.H. ^[1]

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1. Department of Chemistry, New York University, New York, New York 10003 (United States)

A time-dependent (TD) quantum wavepacket calculation of reaction probabilities is reported for the reaction HO + CO {r_arrow} H + CO{sub 2} for total angular momentum {ital 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 {ital et} {ital 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. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.

• DOE Contract Number: FG02-94ER14453
• OSTI ID: 119206
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 15 Vol. 103; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

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