Quantum dynamics of a planar model for the complex forming OH+CO{r_arrow}H+CO{sub 2} reaction
- Theoretical Chemistry Group, Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States)
- Department of Chemistry, Northwestern University, Evanston, Illinois 60208-3113 (United States)
The quantum dynamics of three and four degrees-of-freedom planar models of the OH+CO{r_arrow}H+CO{sub 2} reaction are discussed. These computationally intensive calculations, which are carried out on a scalable parallel computer, illustrate the role of HOCO reaction intermediates or scattering resonances. The results are contrasted with previous two and three degrees-of-freedom quantum results, as well as with two, three, four, and six degrees-of-freedom quasiclassical trajectory calculations. While our quantum calculations are restricted to total angular momentum {ital J}=0, it is possible to estimate the thermal rate constant using a {ital J}-shifting approximation, and to make comparison with experiment and previous full-dimensional classical trajectory results.
- DOE Contract Number:
- W-31109-ENG-38
- OSTI ID:
- 46421
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 22 Vol. 102; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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