Tunneling Reaction#

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 \([(\mathrm{mol}\,\mathrm{m}^{-3})^{-(n-1)} s^{-1}]\), and B and C are parameters that capture the temperature dependence as described in Wennberg et al. (2018) [WBC+18].

Input data for Tunneling reactions have the following format:

type: TUNNELING
name: foo-tunneling
A: 123.45
B: 1200.0
C: 1.0e8
gas phase: gas
reactants:
  - species name: foo
  - species name: bar
    coefficient: 2
products:
  - species name: baz
  - species name: qux
    coefficient: 0.65

{
    "type": "TUNNELING",
    "name": "foo-tunneling",
    "A": 123.45,
    "B": 1200.0,
    "C": 1.0e8,
    "gas phase": "gas",
    "reactants": [
        {"species name": "foo"},
        {"species name": "bar", "coefficient": 2}
    ],
    "products": [
        {"species name": "baz"},
        {"species name": "qux", "coefficient": 0.65}
    ]
}

The key-value pairs reactants, and products are required. When a coefficient is not specified for a reactant or product, it is assumed to be 1.0.

The gas phase key is required and must be set to the name of the phase the reaction takes place in. The reactants and products must be present in the specified phase.

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 \(0.0\ \mathrm{K}^3\).

Rate constants are in units of \(\mathrm{(m^{3}\ mol^{-1})^{(n-1)}\ s^{-1}}\) where \(n\) is the total number of reactants.

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