CAMP: Wennberg Tunneling Reaction

Wennberg tunneling reaction rate constant equations are calculated as follows:

\[ Ae^{(\frac{-B}{T})}e^{(\frac{C}{T^3})} \]

where \(A\) is the pre-exponential factor ( \((\mbox{#}\,\mbox{cm}^{-3})^{-(n-1)}\mbox{s}^{-1}\)), and \(B\) and \(C\) are parameters that capture the temperature dependence as described in Wennberg et al. (2018) [Wennberg2018] .

Input data for Wennberg tunneling equations has the following format:

{
  "type" : "WENNBERG_TUNNELING",
  "A" : 123.45,
  "B"  : 1200.0,
  "C"  : 1.0e8,
  "time unit" : "MIN",
  "reactants" : {
    "spec1" : {},
    "spec2" : { "qty" : 2 },
    ...
  },
  "products" : {
    "spec3" : {},
    "spec4" : { "yield" : 0.65 },
    ...
  }
}

The key-value pairs reactants, and products are required. Reactants without a qty value are assumed to appear once in the reaction equation. Products without a specified yield are assumed to have a yield of 1.0.

When A is not included, it is assumed to be 1.0, when B is not included, it is assumed to be 0.0 K, and when C is not included, it is assumed to be 0.0 \(\mbox{K}^3\). The unit for time is assumed to be s, but inclusion of the optional key-value pair time unit = MIN can be used to indicate a rate with min as the time unit.