Wennberg Tunneling Reaction

Wennberg tunneling reaction rate constant equations are calculated as follows:

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

where A is the pre-exponential factor \([(\mathrm{molecule}\,\mathrm{cm}^{-3})^{-(n-1)} s^{-1}]\), and B and C are parameters that capture the temperature dependence as described in Wennberg et al. (2018) [WBC+18].

Input data for Wennberg tunneling equations has the following format:

YAML

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

JSON

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