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Document revised handling of three body reactions
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speth committed Jul 12, 2023
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Expand Up @@ -86,9 +86,32 @@ where :math:`C_k` is the concentration of species :math:`k`. Since any constant
collision efficiency can be absorbed into the rate coefficient :math:`k_f(T)`, the default collision
efficiency is 1.0.

Sometimes, accounting for a particular third body's collision efficiency may require an
alternate set of rate parameters entirely. In this case, two reactions are written:

.. math::
\mathrm{A + B + M \rightleftharpoons AB + M \quad (R1)}
\mathrm{A + B + C \rightleftharpoons AB + C \quad (R2)}
where the third-body efficiency for C in the first reaction is set to zero.

A three-body reaction may be defined in the YAML format using the
:ref:`three-body <sec-yaml-three-body>` reaction ``type``.

*Changed in Cantera 3.0*: The ``type`` field of the YAML entry may be omitted. Reactions
containing the generic third body M (as in R1) are automatically identified as
three-body reactions. Reactions are also identified as three-body reactions if all of
the following conditions are met:

- There is exactly one species appearing as both a reactant and product (as in reaction R2)
- All reactants and products have integral stoichiometric coefficients
- The sum of the stoichiometric coefficients for either the reactants or products is 3.

If the third body efficiency of C in R1 is not set to zero, these are considered
duplicate reactions and must be marked as such.

Falloff Reactions
-----------------

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