title: Capture and dissociation in the complex-forming CH(v = 0,1) + D2 → CHD + D, CD2 + H, CD + HD reactions and comparison with CH(v = 0,1) + H2.
abstract: Rate coefficients for the CH(v = 0,1) + D(2) reaction have been determined for all possible channels (T: 200-1200 K), using the quasiclassical trajectory method and a suitable treatment of the zero point energy. Calculations have also been performed on the CH(v = 1) + H(2) reaction and the CH(v = 1) + D(2) → CH(v = 0) + D(2) process. Most of the results can be understood considering the key role played by the deep minimum of the potential energy surface (PES), the barrierless character of the PES, the energy of the reaction channels, and the kinematics. The good agreement found between theory and experiment for the rate coefficients of the capture process of CH(v = 0) + D(2), the total reactivity of CH(v = 1) + D(2), H(2), as well as the good agreement observed for the related CH(v = 0) + H(2) system (capture and abstraction), gives confidence on the theoretical rate coefficients obtained for the capture processes of CH(v = 1) + D(2), H(2), the individual reactive processes of CH(v = 1) + D(2), H(2), the abstraction and abstraction-exchange reactions for CH(v = 0) + D(2), and the inelastic process mentioned above, for which there are no experimental data available, and that can be useful in combustion chemistry and astrochemistry.
authors.affiliation: Departament de Química Física i IQTC, Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona, Spain. miguel.gonzalez@ub.edu
authors.forename: Miguel
authors.initials: M
authors.lastname: González
authors.forename: Jordi
authors.initials: J
authors.lastname: Mayneris-Perxachs
authors.forename: Amaia
authors.initials: A
authors.lastname: Saracibar
authors.forename: Ernesto
authors.initials: E
authors.lastname: Garcia