Comparative dynamics of the two channels of the reaction of D + MuH.

摘要: The dynamics of the asymmetric D + MuH (Mu = Muonium) reaction leading to Mu exchange, DMu H, and H abstraction, DH Mu, channels has been investigated using time-independent quantum mechanical (QM) calculations. Reaction probabilities, cross sections, cumulative rate coefficients were determined for two exit reaction. Quasiclassical trajectory (QCT) calculations also performed in order check reliability method this discern genuine effects. Overall, exchange channel exhibits more structured probabilities sections with much larger than abstraction counterpart. Over 100–1000 K temperature interval considered study, QM vary between ≈5 × 10−15 2 10−11 cm3 s−1 those generation 10−18 3.5 10−12 s−1. In common rest isotopologues H2 system, height respective barriers collinear (symmetric stretch) vibrationally adiabatic potential energy curves matches classical total threshold very accurately. Indeed, lower narrower barrier as compared that formation determines preponderance channel. Comparison QCT results their analysis show tunneling accounts reactivity at energies below these its effect on becomes appreciable 300 K. As expected, growing contribution global decreases markedly, but are still higher due rotational excitation boosts while diminishing leads formation. thermal indicates lowest energies/temperatures into takes place via ‘leakage’ from collisions proceeding along path.