American Institute of Physics, The Journal of Chemical Physics, 21(142), p. 214310
DOI: 10.1063/1.4922110
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9 págs.; 10 figs.; 3 tabs. ; © 2015 AIP Publishing LLC. We present accurate state-to-state quantum wave packet calculations of integral cross sections and rate constants for the title reaction. Calculations are carried out on the best available ground 12A′ global adiabatic potential energy surface of Deskevich et al. [J. Chem. Phys. 124, 224303 (2006)]. Converged state-to-state reaction cross sections have been calculated for collision energies up to 0.5 eV and different initial rotational and vibrational excitations, DCl(v = 0, j = 0 − 1; v = 1, j = 0). Also, initial-state resolved rate constants of the title reaction have been calculated in a temperature range of 100-400 K. It is found that the initial rotational excitation of the DCl molecule does not enhance reactivity, in contract to the reaction with the isotopologue HCl in which initial rotational excitation produces an important enhancement. These differences between the isotopologue reactions are analyzed in detail and attributed to the presence of resonances for HCl(v = 0, j), absent in the case of DCl(v = 0, j). For vibrational excited DCl(v = 1, j), however, the reaction cross section increases noticeably, what is also explained by another resonance. ; Financial support from the Scientific and Technological Research Council of TURKEY (TUBITAK) (Project No. TBAG- 112T827) is gratefully acknowledged. Computations have been done on the High Performance and Grid Computing Center (TR-Grid) machine at ULAKBIM/TURKEY. O.R. has been supported by the Ministerio de Economía e Innovación under Grant Nos. CSD2009-00038 and FIS2011-29596-C02 and used the CESGA computing centre under computing ICTS grants and also acknowledge the Chemistry and Molecular Sciences and Technologies COST Action CM1401. J.K. is grateful for the financial support from the U.S. National Science Foundation (Grant No. CHE-1213332 to M. H. Alexander). O.R. and N.B. also acknowledge CSIC for a travelling Grant No. I-LINK0775. ; Peer Reviewed