From e15555ad4b3cdad122d1de1aad6a0f638b633f08 Mon Sep 17 00:00:00 2001 From: ssun30 Date: Wed, 9 Oct 2024 03:12:51 -0400 Subject: [PATCH] Added default values for wr/wp for Marcus Kinetics Removed an invalid field in a Marcus type reaction in ORR.rms --- src/Calculators/Rate.jl | 4 ++-- src/testing/ORR.rms | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/Calculators/Rate.jl b/src/Calculators/Rate.jl index 37b1979f..d4a1de28 100644 --- a/src/Calculators/Rate.jl +++ b/src/Calculators/Rate.jl @@ -44,8 +44,8 @@ export Arrheniusq n::K lmbd_i_coefs::Q lmbd_o::K - wr::K - wp::K + wr::K = 0.0 + wp::K = 0.0 beta::B unc::P = EmptyRateUncertainty() end diff --git a/src/testing/ORR.rms b/src/testing/ORR.rms index 566fe3d5..e7b3e70b 100644 --- a/src/testing/ORR.rms +++ b/src/testing/ORR.rms @@ -218,7 +218,7 @@ Reactions: radicalchange: 0 reactants: [H2O2A] type: ElementaryReaction -- kinetics: {A: 6.0e12, lmbd_o: 100000.0, lmbd_i_coefs: [ 2.63844404e+03 9.64948798e+00 7.41268237e-03 -6.10277107e-06], beta: 1.2e10 ,n: 1.0, d: 0.0, type: Marcus} +- kinetics: {A: 6.0e12, lmbd_o: 100000.0, lmbd_i_coefs: [ 2.63844404e+03 9.64948798e+00 7.41268237e-03 -6.10277107e-06], beta: 1.2e10 ,n: 1.0, type: Marcus} products: [HOOA] radicalchange: 0 electronchange: -1