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updated YAML instructions in reactions.rst
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pjsingal committed Oct 21, 2024
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17 changes: 10 additions & 7 deletions doc/sphinx/yaml/reactions.rst
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Expand Up @@ -439,17 +439,20 @@ Additional fields are:
``eig0``
The absolute value of the least negative chemically significant eigenvalue of
the master equation for the :math:`i^{th}` collider (when pure), evaluated at
the low-pressure limit, :math:`\Lambda_{0,i}(T)[M]`. This parameter is entered
in modified Arrhenius format to enable consideration of temperature dependence.
the low-pressure limit, :math:`\Lambda_{0,i}(T)[M]`. The user must explicitly
assign an ``eig0`` for ``M``. This parameter is entered in modified Arrhenius
format to enable consideration of temperature dependence.

``efficiency``
The third-body efficiency of the collider relative to that of the reference
collider ``M``, defined as :math:`\epsilon_{0,i}(T)=\Lambda_{0,i}(T)/\Lambda_{0,\text{M}}(T)`.
The user does not need to assign an ``efficiency`` for ``M``, as it is always
equal to 1 by definition. This parameter is entered in modified Arrhenius format
to enable consideration of temperature dependence. If the user wishes to specify
a temperature-independent value, then ``A`` can be set to this value and ``b``
and ``Ea`` can be set to 0.
equal to 1 by definition. However, they are free to do so, as long as it takes
the form 'efficiency: {A: 1, b: 0, Ea: 0}' (no other variations are permitted).
This parameter is entered in modified Arrhenius format to enable consideration
of temperature dependence. If the user wishes to specify a
temperature-independent value, then ``A`` can be set to this value and ``b`` and
``Ea`` can be set to 0 (such as 'H2O: {A: 10, b: 0, Ea: 0}').

A :ref:`Troe <sec-yaml-falloff>` implementation also requires: ``high-P-rate-constant``,
``low-P-rate-constant``, ``Troe`` (do not use the Troe ``efficiencies`` key).
Expand Down Expand Up @@ -479,7 +482,7 @@ Examples:

*`linear-Burke` rate with PLOG format for the reference collider (Ar)*:

equation: H + O2 (+M) <=> HO2 (+M)
equation: H + O2 (+M) <=> HO2 (+M) # Adding '(+M)' is optional
type: linear-Burke
colliders:
- name: M
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