Thermal activation of methane by MgO+: temperature dependent kinetics, reactive molecular dynamics simulations and statistical modeling.

  title={Thermal activation of methane by MgO+: temperature dependent kinetics, reactive molecular dynamics simulations and statistical modeling.},
  author={Brendan C. Sweeny and Hanqing Pan and A. T. Kassem and Jordan C. Sawyer and Shaun G. Ard and Nicholas S. Shuman and Albert A. Viggiano and Sebastian Brickel and Oliver T. Unke and Meenu Upadhyay and Markus Meuwly},
  journal={Physical chemistry chemical physics : PCCP},
The kinetics of MgO+ + CH4 was studied experimentally using the variable ion source, temperature adjustable selected ion flow tube (VISTA-SIFT) apparatus from 300-600 K and computationally by running and analyzing reactive atomistic simulations. Rate coefficients and product branching fractions were determined as a function of temperature. The reaction proceeded with a rate of k = 5.9 ± 1.5 × 10-10(T/300 K)-0.5±0.2 cm3 s-1. MgOH+ was the dominant product at all temperatures, but Mg+, the co… 
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