From b09230fe40b582e6f1fa508e23c49f671d3c704c Mon Sep 17 00:00:00 2001 From: Sevy Harris Date: Tue, 24 Mar 2026 11:23:49 -0400 Subject: [PATCH 1/2] forbid trioxidanyl [O]OO Forbid this species because it decays and gives you O2 + OH <=> O2(singlet) + OH even if you have forbidden singlet O2 in your mechanism --- .../families/R_Recombination/groups.py | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) diff --git a/input/kinetics/families/R_Recombination/groups.py b/input/kinetics/families/R_Recombination/groups.py index 57c9859a4c..123e0ef2f7 100644 --- a/input/kinetics/families/R_Recombination/groups.py +++ b/input/kinetics/families/R_Recombination/groups.py @@ -2782,3 +2782,21 @@ """, ) + +forbidden( + label = "trioxidanyl", + group = +""" +multiplicity [2] +1 O u1 p2 c0 {2,S} +2 * O u0 p2 c0 {1,S} {3,S} +3 * O u0 p2 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid this species because it decays and gives you O2 + OH <=> O2(singlet) + OH +even if you have forbidden singlet O2 in your mechanism +""", +) From ecb79707121726295363f92846cfdf88c4d7311d Mon Sep 17 00:00:00 2001 From: Sevy Harris Date: Sat, 11 Apr 2026 21:25:45 -0400 Subject: [PATCH 2/2] also forbid trioxidanyl in Birad_R_Recombination --- .../families/Birad_R_Recombination/groups.py | 17 +++++++++++++++++ 1 file changed, 17 insertions(+) diff --git a/input/kinetics/families/Birad_R_Recombination/groups.py b/input/kinetics/families/Birad_R_Recombination/groups.py index 10073461f9..e0c8b1f634 100644 --- a/input/kinetics/families/Birad_R_Recombination/groups.py +++ b/input/kinetics/families/Birad_R_Recombination/groups.py @@ -1019,3 +1019,20 @@ """, ) +forbidden( + label = "trioxidanyl", + group = +""" +multiplicity [2] +1 *2 O u1 p2 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid this species because it decays and gives you [O] + [O]O <=> O2(singlet) + OH +even if you have forbidden singlet O2 in your mechanism +""", +)