Closed alongd closed 6 years ago
We should also use high-P limit rates from Troe/Lindemann expressions from libraries in our PDep network when available (originally issue #1294, relocated here)
For future debugging, I'm documenting here cases in which RMG did not take a high-P limit rate from a library for a PDep job:
primarySulfurLibrary
entry(
index = 66,
label = "HSSH <=> H2SS",
degeneracy = 2,
kinetics = Arrhenius(A=(6.74e+12, 's^-1'), n=0.213, Ea=(193, 'kJ/mol'), T0=(1, 'K')),
shortDesc = u"""[Sendt2009b]""",
longDesc =
u"""
Table 1, R4
calculations done at the MRCI/aug-cc-pV(Q+d)Z//CASSCF/cc-pVTZ level of theory
""",
)
This rate was never added to any relevant networks. Perhaps either because RMG doesn't have the template for it, or another more general problem of incorporating library reactions in networks.
Closed via #1357
I'm transferring an issue originally opened on the database repository to the Py repository:
We should allow RMG to use high-P limit isomerization\association\dissociation library reactions, if available.
To illustrate this problem for one case: RMG finds the network
HSS + H <=> HSSH
, but it won't further expand it toHSS + H <=> HSSH <=> H2SS <=> H2S + S
While the relevant high-P isomerization kinetics is available from a library: