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Experimental and Theoretical Study of the O(1D) + HD Reaction

AuthorsNuñez-Reyes, D.; Hickson, K.M.; Larregaray, Pascal; Bonnet, L.; González-Lezana, Tomás ; Bhowmick, S.; Suleimanov, Y.V.
Issue Date29-Aug-2019
PublisherAmerican Chemical Society
CitationThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 123: 8089-8098 (2019)
AbstractThis work addresses the kinetics and dynamics of the gas-phase reaction between O(1D) and HD molecules down to low temperature. Here, measurements were performed by using a supersonic flow (Laval nozzle) reactor coupled with pulsed laser photolysis for O(1D) production and pulsed-laser-induced fluorescence for O(1D) detection to obtain rate constants over the 50-300 K range. Additionally, temperature-dependent branching ratios (OD + H/OH + D) were obtained experimentally by comparison of the H/D atom atom yields with those of a reference reaction. In parallel, theoretical rate constants and branching ratios were calculated by using three different techniques; mean potential phase space theory (MPPST), the statistical quantum mechanical method (SQM), and ring polymer molecular dynamics (RPMD). Although the agreement between experimental and theoretical rate constants is reasonably good, with differences not exceeding 30% over the entire temperature range, the theoretical branching ratios derived by the MPPST and SQM methods are as much as 50% larger than the experimental ones. These results are presented in the context of earlier work, while the possible origins of the discrepancies between experiment and theory are discussed.
Description10 pags., 7 figs., 1 tab.
Publisher version (URL)http://dx.doi.org/10.1021/acs.jpca.9b06133
Identifiersdoi: 10.1021/acs.jpca.9b06133
issn: 1520-5215
Appears in Collections:(CFMAC-IFF) Artículos
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