Branching ratio in the HD+OH reaction: A full-dimensional quantum dynamics study on a new ab initio potential energy surface

Please use this identifier to cite or link to this item: https://doi.org/10.1063/1.1372711

Title:	Branching ratio in the HD+OH reaction: A full-dimensional quantum dynamics study on a new ab initio potential energy surface
Authors:	Zhang, D.H. Yang, M. Lee, S.-Y.
Issue Date:	22-May-2001
Citation:	Zhang, D.H., Yang, M., Lee, S.-Y. (2001-05-22). Branching ratio in the HD+OH reaction: A full-dimensional quantum dynamics study on a new ab initio potential energy surface. Journal of Chemical Physics 114 (20) : 8733-8736. ScholarBank@NUS Repository. https://doi.org/10.1063/1.1372711
Abstract:	The title reaction on the YZCL2 potential energy surface (PES) was studied using a full-dimensional quantum dynamics. The branching ratio in the HD+OH reaction was determined and it was found that the rotational excitation of the HD reagent increased the rate coefficient for forming the H2O+D product. For an integral cross section, thermal rate coefficients and their corresponding branching ratios, theoretical results were compared with available experimental data. Agreement between theory and experiment was revealed for branching ratio of thermal rate coefficients.
Source Title:	Journal of Chemical Physics
URI:	http://scholarbank.nus.edu.sg/handle/10635/93213
ISSN:	00219606
DOI:	10.1063/1.1372711
Appears in Collections:	Staff Publications

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