From 284554ea7d5f749e59470ffcd1a59ed7fb45a1bf Mon Sep 17 00:00:00 2001 From: Hao-Wei Pang Date: Mon, 27 Apr 2020 13:33:43 -0400 Subject: [PATCH] Added a rate rule in 2+2_cycloaddition_Cd/rules.py --- .../families/2+2_cycloaddition_Cd/rules.py | 24 +++++++++++++++++++ 1 file changed, 24 insertions(+) diff --git a/input/kinetics/families/2+2_cycloaddition_Cd/rules.py b/input/kinetics/families/2+2_cycloaddition_Cd/rules.py index 9971791fdc..84f4348074 100644 --- a/input/kinetics/families/2+2_cycloaddition_Cd/rules.py +++ b/input/kinetics/families/2+2_cycloaddition_Cd/rules.py @@ -6,3 +6,27 @@ longDesc = u""" """ + +entry( + index = 1, + label = "db;doublebond", + degeneracy = 2.0, + kinetics = ArrheniusEP( + A = (1.05605e+06, 'cm^3/(mol*s)'), + n = 1.86, + alpha = 0, + E0 = (232.89994, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = """Zalotai et al. 1983""", + longDesc = """ +Kinetics fitted from reverse direction using rate of + +C3H6O <=> C2H4 + CH2O, low or high pressure extrapolation with thermal excitation technique, taken from + +Zalotai, L. et al, Kinetics of gas phase decomposition of oxetan and oxetan-2,2-d2, Int. J. Chem. Kinet., 15, 505, 1983 +http://kinetics.nist.gov/kinetics/Detail?id=1983ZAL/HUN505:1 """ +) +