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Added kinetics "CH3OH+H=CH3+H2O"

Open jeehyuny opened this issue 7 months ago • 3 comments
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Add kinetics data for CH3OH + H that leads to CH3 + H2O.

Originally it only contained two channels which are:

  1. CH3OH + H = CH3O + H2
  2. CH3OH + H = CH2OH + H2

However, there is another channel that leads to CH3 + H2O. Although the branching ratio of this reaction is still small compared to the other two channels, it will be important at the elevated temperature above ~800 K and pressure. In the deep planetary atmosphere (e.g., Jupiter), this channel would be a significant channel for CO-CH4 conversion.

The ab initio calculation for this rate coefficient was done by Stephen J. Klippenstein in Moses, et al., (2011), The Astrophysical Journal, 737(1), 15. https://iopscience.iop.org/article/10.1088/0004-637X/737/1/15/meta

at the QCISD(T)/CBS//QCISD(T)/cc-pVTZ with the spin-restricted formalism using the MOLPRO.

jeehyuny avatar Mar 25 '25 20:03 jeehyuny