From 2fc4a8cb8a4cc7658dc8a582fca3b6c047a91f1d Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Sat, 3 Jul 2021 11:49:47 -0400 Subject: [PATCH 1/5] added more nodes in the tree of the Surface_Adsorption_Double family --- .../Surface_Adsorption_Double/groups.py | 116 +++++++++++++++++- 1 file changed, 115 insertions(+), 1 deletion(-) diff --git a/input/kinetics/families/Surface_Adsorption_Double/groups.py b/input/kinetics/families/Surface_Adsorption_Double/groups.py index 39af2dc4d5..cbdb508a0c 100644 --- a/input/kinetics/families/Surface_Adsorption_Double/groups.py +++ b/input/kinetics/families/Surface_Adsorption_Double/groups.py @@ -48,12 +48,126 @@ kinetics = None, ) +entry( + index = 3, + label = "C", + group = +""" +1 *1 C u2 +""", + kinetics = None, +) + +entry( + index = 4, + label = "CH2", + group = +""" +multiplicity [3] +1 *1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "CO", + group = +""" +multiplicity [3] +1 O u0 p2 c0 {2,D} +2 *1 C u2 p0 c0 {1,D} +""", + kinetics = None, +) +entry( + index = 6, + label = "C2O", + group = +""" +multiplicity [3] +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u2 p0 c0 {2,D} +""", + kinetics = None, +) + +entry( + index = 7, + label = "N", + group = +""" +1 *1 N u2 +""", + kinetics = None, +) + +entry( + index = 8, + label = "NH", + group = +""" +multiplicity [3] +1 *1 N u2 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "NN", + group = +""" +multiplicity [3] +1 N u0 {2,S} +2 *1 N u2 {1,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "N2H2", + group = +""" +multiplicity [3] +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u2 p1 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "O", + group = +""" +1 *1 O u2 +""", + kinetics = None, +) tree( """ L1: Adsorbate + L2: C + L3: CH2 + L3: CO + L3: C2O + L2: N + L3: NH + L3: NN + L4: N2H2 + L2: O + L1: VacantSite """ -) +) \ No newline at end of file From 31baa8c8a8d7dc02c9021d7cd40c9b61de9eac33 Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Sat, 3 Jul 2021 11:50:35 -0400 Subject: [PATCH 2/5] added more nodes in the tree of the Surface_Adsorption_Single family --- .../Surface_Adsorption_Single/groups.py | 149 +++++++++++++++++- 1 file changed, 148 insertions(+), 1 deletion(-) diff --git a/input/kinetics/families/Surface_Adsorption_Single/groups.py b/input/kinetics/families/Surface_Adsorption_Single/groups.py index 6cff78bd7d..1dfa19329c 100644 --- a/input/kinetics/families/Surface_Adsorption_Single/groups.py +++ b/input/kinetics/families/Surface_Adsorption_Single/groups.py @@ -50,6 +50,67 @@ entry( index = 3, + label = "H", + group = +""" +multiplicity [2] +1 *1 H u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 4, + label = "C", + group = +""" +multiplicity [2] +1 *1 C u1 +""", + kinetics = None, +) + +entry( + index = 5, + label = "C-H", + group = +""" +multiplicity [2] +1 *1 C u1 p1 cx {2,S} +2 H u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "CH=O", + group = +""" +multiplicity [2] +1 O u0 p2 cx {2,D} +2 *1 C u1 p0 cx {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "CH2-H", + group = +""" +multiplicity [2] +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 8, label = "N", group = """ @@ -60,7 +121,7 @@ ) entry( - index = 4, + index = 9, label = "N=O", group = """ @@ -71,11 +132,97 @@ kinetics = None, ) +entry( + index = 10, + label = "O", + group = +""" +multiplicity [2] +1 *1 O u1 +""", + kinetics = None, +) + +entry( + index = 11, + label = "O-H", + group = +""" +multiplicity [2] +1 *1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "O-C", + group = +""" +multiplicity [2] +1 *1 O u1 p2 cx {2,S} +2 C u0 p0 cx {1,S} +""", + kinetics = None, +) + +entry( + index = 13, + label = "O-CH3", + group = +""" +multiplicity [2] +1 *1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "O-N", + group = +""" +multiplicity [2] +1 *1 O u1 p2 cx {2,S} +2 N u0 p1 cx {1,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "O-N=O", + group = +""" +multiplicity [2] +1 *1 O u1 p2 cx {3,S} +2 O u0 p2 cx {3,D} +3 N u0 p1 cx {1,S} {2,D} +""", + kinetics = None, +) + tree( """ L1: Adsorbate + L2: H + L2: C + L3: C-H + L3: CH=O + L3: CH2-H L2: N L3: N=O + L2: O + L3: O-H + L3: O-C + L4: O-CH3 + L3: O-N + L4: O-N=O L1: VacantSite """ From a1cc6fb9bccfa4ea7cef12610cbfb678da3b4548 Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Sat, 3 Jul 2021 11:51:12 -0400 Subject: [PATCH 3/5] added more nodes in the tree of the Surface_Adsorption_vdW family --- .../families/Surface_Adsorption_vdW/groups.py | 575 ++++++++++++++++++ 1 file changed, 575 insertions(+) diff --git a/input/kinetics/families/Surface_Adsorption_vdW/groups.py b/input/kinetics/families/Surface_Adsorption_vdW/groups.py index 4043d59abc..4f3eda0f7d 100644 --- a/input/kinetics/families/Surface_Adsorption_vdW/groups.py +++ b/input/kinetics/families/Surface_Adsorption_vdW/groups.py @@ -47,11 +47,586 @@ kinetics = None, ) +entry( + index = 3, + label = "H", + group = +""" +multiplicity [1] +1 *1 H u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 4, + label = "H2", + group = +""" +multiplicity [1] +1 *1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "CH4", + group = +""" +multiplicity [1] +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "NH3", + group = +""" +multiplicity [1] +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "C", + group = +""" +multiplicity [1] +1 *1 C u0 px c0 {2,[S,D,T,Q]} +2 R!H u0 px cx {1,[S,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 8, + label = "CC", + group = +""" +multiplicity [1] +1 *1 C u0 px c0 {2,[S,D,T,Q]} +2 C u0 px cx {1,[S,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 9, + label = "C-C", + group = +""" +multiplicity [1] +1 *1 C u0 px c0 {2,S} +2 C u0 px cx {1,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "C2H6", + group = +""" +multiplicity [1] +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "C=C", + group = +""" +multiplicity [1] +1 *1 C u0 px c0 {2,D} +2 C u0 px cx {1,D} +""", + kinetics = None, +) + +entry( + index = 12, + label = "C2H4", + group = +""" +multiplicity [1] +1 *1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 13, + label = "C#C", + group = +""" +multiplicity [1] +1 *1 C u0 px c0 {2,T} +2 C u0 px cx {1,T} +""", + kinetics = None, +) + +entry( + index = 14, + label = "C2H2", + group = +""" +multiplicity [1] +1 *1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "CN", + group = +""" +multiplicity [1] +1 *1 C u0 px c0 {2,[S,D,T]} +2 N u0 px cx {1,[S,D,T]} +""", + kinetics = None, +) + +entry( + index = 16, + label = "C-N", + group = +""" +multiplicity [1] +1 *1 C u0 px c0 {2,S} +2 N u0 px cx {1,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "CH3NH2", + group = +""" +multiplicity [1] +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "C#N", + group = +""" +multiplicity [1] +1 *1 C u0 px c0 {2,T} +2 N u0 px cx {1,T} +""", + kinetics = None, +) + +entry( + index = 19, + label = "CHN", + group = +""" +multiplicity [1] +1 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 20, + label = "CO", + group = +""" +multiplicity [1] +1 *1 C u0 px c0 {2,[S,D]} +2 O u0 px cx {1,[S,D]} +""", + kinetics = None, +) + +entry( + index = 21, + label = "C-O", + group = +""" +multiplicity [1] +1 *1 C u0 px c0 {2,S} +2 O u0 px cx {1,S} +""", + kinetics = None, +) + +entry( + index = 22, + label = "CH3OH", + group = +""" +multiplicity [1] +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 23, + label = "C=O", + group = +""" +multiplicity [1] +1 *1 C u0 px c0 {2,D} +2 O u0 px cx {1,D} +""", + kinetics = None, +) + +entry( + index = 24, + label = "CH2O", + group = +""" +multiplicity [1] +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 25, + label = "CO2", + group = +""" +multiplicity [1] +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,D} {2,D} +""", + kinetics = None, +) + +entry( + index = 26, + label = "N", + group = +""" +multiplicity [1] +1 *1 N u0 px c0 {2,[S,D,T]} +2 R!H u0 px cx {1,[S,D,T]} +""", + kinetics = None, +) + +entry( + index = 27, + label = "NO", + group = +""" +multiplicity [1] +1 *1 N u0 px c0 {2,[S,D]} +2 O u0 px cx {1,[S,D]} +""", + kinetics = None, +) + +entry( + index = 28, + label = "N-O", + group = +""" +multiplicity [1] +1 *1 N u0 px c0 {2,S} +2 O u0 px cx {1,S} +""", + kinetics = None, +) + +entry( + index = 29, + label = "H3NO", + group = +""" +multiplicity [1] +1 O u0 p2 c0 {2,S} {5,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 30, + label = "N=O", + group = +""" +multiplicity [1] +1 *1 N u0 px c0 {2,D} +2 O u0 px cx {1,D} +""", + kinetics = None, +) + +entry( + index = 31, + label = "HNO", + group = +""" +multiplicity [1] + 1 O u0 p2 c0 {2,D} + 2 *1 N u0 p1 c0 {1,D} {3,S} + 3 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 32, + label = "NN", + group = +""" +multiplicity [1] +1 *1 N u0 px c0 {2,[S,D,T]} +2 N u0 px cx {1,[S,D,T]} +""", + kinetics = None, +) + +entry( + index = 33, + label = "N-N", + group = +""" +multiplicity [1] +1 *1 N u0 px c0 {2,S} +2 N u0 px cx {1,S} +""", + kinetics = None, +) + +entry( + index = 34, + label = "N2H4", + group = +""" +multiplicity [1] +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 35, + label = "N=N", + group = +""" +multiplicity [1] +1 *1 N u0 px c0 {2,D} +2 N u0 px cx {1,D} +""", + kinetics = None, +) + +entry( + index = 36, + label = "N2H2", + group = +""" +multiplicity [1] +1 *1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 37, + label = "N#N", + group = +""" +multiplicity [1] +1 *1 N u0 px c0 {2,T} +2 N u0 px c0 {1,T} +""", + kinetics = None, +) + +entry( + index = 38, + label = "O", + group = +""" +multiplicity [1] +1 *1 O u0 px c0 +""", + kinetics = None, +) + +entry( + index = 39, + label = "O-H", + group = +""" +multiplicity [1] +1 *1 O u0 px c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 40, + label = "H2O", + group = +""" +multiplicity [1] +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 41, + label = "H2O2", + group = +""" +multiplicity [1] +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 42, + label = "O=N", + group = +""" +multiplicity [1] +1 *1 O u0 px c0 {2,D} +2 N u0 px cx {1,D} +""", + kinetics = None, +) + +entry( + index = 43, + label = "N2O", + group = +""" +multiplicity [1] +1 *1 O u0 p2 c0 {2,D} +2 N u0 p0 c+1 {1,D} {3,D} +3 N u0 p2 c-1 {2,D} +""", + kinetics = None, +) + tree( """ L1: Adsorbate + L2: H + L3: H2 + L3: CH4 + L3: NH3 + L2: C + L3: CC + L4: C-C + L5: C2H6 + L4: C=C + L5: C2H4 + L4: C#C + L5: C2H2 + L3: CN + L4: C-N + L5: CH3NH2 + L4: C#N + L5: CHN + L3: CO + L4: C-O + L5: CH3OH + L4: C=O + L5: CH2O + L5: CO2 + L2: N + L3: NO + L4: N-O + L5: H3NO + L4: N=O + L5: HNO + L3: NN + L4: N-N + L5: N2H4 + L4: N=N + L5: N2H2 + L4: N#N + L2: O + L3: O-H + L4: H2O + L4: H2O2 + L3: O=N + L4: N2O L1: VacantSite """ From 90785f7f0a71e858042b7b3dc148928a447ff24d Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Sat, 3 Jul 2021 11:51:50 -0400 Subject: [PATCH 4/5] added more nodes in the tree of the Surface_Dissociation family --- .../families/Surface_Dissociation/groups.py | 111 ++++++++++++++++++ 1 file changed, 111 insertions(+) diff --git a/input/kinetics/families/Surface_Dissociation/groups.py b/input/kinetics/families/Surface_Dissociation/groups.py index e270cab438..0e45366245 100644 --- a/input/kinetics/families/Surface_Dissociation/groups.py +++ b/input/kinetics/families/Surface_Dissociation/groups.py @@ -161,18 +161,129 @@ kinetics = None, ) +entry( + index = 12, + label = "CH", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 13, + label = "CH2", + group = +""" +1 *1 C u0 {2,S} {3,D} {4,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "CH3", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "C-OH", + group = +""" +1 *1 C u0 {2,S} {3,S} +2 *2 O u0 {1,S} {4,S} +3 *3 Xo u0 {1,S} +4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 16, + label = "O-C=O", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u0 {1,S} {4,D} +3 *3 Xo u0 {1,S} +4 O u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 17, + label = "O-N", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 N u0 {1,S} +3 *3 Xo u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "O-N=O", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 N u0 {1,S} {4,D} +3 *3 Xo u0 {1,S} +4 O u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 19, + label = "N-N", + group = +""" +1 *1 N u0 {2,S} {3,D} +2 *2 N u0 {1,S} +3 *3 Xo u0 {1,D} +""", + kinetics = None, +) + + tree( """ L1: Combined L2: C L3: C-H + L4: CH + L4: CH2 + L4: CH3 L3: C-O + L4: C-OH L2: O L3: O-H L3: O-C + L4: O-C=O + L3: O-N + L4: O-N=O L2: N L3: N-H2 L3: N-H + L3: N-N L1: VacantSite """ ) From 31bdc4f9072635458dce53a4be1b1064d440faea Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Sat, 3 Jul 2021 11:52:23 -0400 Subject: [PATCH 5/5] added more nodes in the tree of the Surface_Dissociation_Beta family --- .../Surface_Dissociation_Beta/groups.py | 67 +++++++++++++++---- 1 file changed, 54 insertions(+), 13 deletions(-) diff --git a/input/kinetics/families/Surface_Dissociation_Beta/groups.py b/input/kinetics/families/Surface_Dissociation_Beta/groups.py index 6e9ee38b98..d583e0e12b 100644 --- a/input/kinetics/families/Surface_Dissociation_Beta/groups.py +++ b/input/kinetics/families/Surface_Dissociation_Beta/groups.py @@ -35,7 +35,7 @@ label = "Adsorbate1", group = """ -1 *1 Xo ux p0 c0 {2,[S,D]} +1 *1 Xo ux p0 c0 {2,[S,D]} 2 *2 R!H ux px cx {1,[S,D]} {3,[D,T]} 3 *3 R!H ux px cx {2,[D,T]} """, @@ -48,7 +48,7 @@ group = """ 1 *5 Xo ux px cx {2,S} -2 *4 R ux px cx {1,S} +2 *4 R ux px cx {1,S} """, kinetics = None, ) @@ -58,7 +58,7 @@ label = "*C", group = """ -1 *1 Xo ux p0 c0 {2,[S,D]} +1 *1 Xo ux p0 c0 {2,[S,D]} 2 *2 C ux px cx {1,[S,D]} {3,[D,T]} 3 *3 R!H ux px cx {2,[D,T]} """, @@ -70,7 +70,7 @@ label = "*-C=", group = """ -1 *1 Xo ux p0 c0 {2,S} +1 *1 Xo ux p0 c0 {2,S} 2 *2 C u0 p0 c0 {1,S} {3,D} 3 *3 R!H ux px cx {2,D} """, @@ -84,8 +84,8 @@ group = """ 1 *1 Xo ux p0 c0 {2,S} -2 *2 C u0 p0 c0 {1,S} {3,D} -3 *3 O ux px cx {2,D} +2 *2 C u0 p0 c0 {1,S} {3,D} +3 *3 O ux px cx {2,D} """, kinetics = None, ) @@ -96,8 +96,8 @@ group = """ 1 *1 Xo ux p0 c0 {2,S} -2 *2 C u0 p0 c0 {1,S} {3,D} -3 *3 C u0 p0 c0 {2,D} +2 *2 C u0 p0 c0 {1,S} {3,D} +3 *3 C u0 p0 c0 {2,D} """, kinetics = None, ) @@ -108,8 +108,8 @@ group = """ 1 *1 Xo ux p0 c0 {2,S} -2 *2 C u0 p0 c0 {1,S} {3,T} -3 *3 C ux px cx {2,T} +2 *2 C u0 p0 c0 {1,S} {3,T} +3 *3 C ux px cx {2,T} """, kinetics = None, ) @@ -120,7 +120,7 @@ group = """ 1 *5 Xo u0 p0 c0 {2,S} -2 *4 H u0 p0 c0 {1,S} +2 *4 H u0 p0 c0 {1,S} """, kinetics = None, ) @@ -131,7 +131,7 @@ group = """ 1 *5 Xo u0 p0 c0 {2,S} -2 *4 O u0 p2 c0 {1,S} +2 *4 O u0 p2 c0 {1,S} """, kinetics = None, ) @@ -142,7 +142,7 @@ group = """ 1 *5 Xo u0 p0 c0 {2,S} -2 *4 C u0 p0 c0 {1,S} +2 *4 C u0 p0 c0 {1,S} """, kinetics = None, ) @@ -195,6 +195,44 @@ kinetics = None, ) +entry( + index = 15, + label = "*N", + group = +""" +1 *1 Xo ux p0 c0 {2,S} +2 *2 N ux px cx {1,S} {3,D} +3 *3 R!H ux px cx {2,D} +""", + kinetics = None, +) + +entry( + index = 16, + label = "*-N=N", + group = +""" +1 *1 Xo ux p0 c0 {2,S} +2 *2 N ux px cx {1,S} {3,D} +3 *3 N ux px cx {2,D} +""", + kinetics = None, +) + +entry( + index = 17, + label = "*-N=NH", + group = +""" +1 *1 Xo u0 p0 c0 {2,S} +2 *2 N u0 p1 c0 {1,S} {3,D} +3 *3 N u0 p1 c0 {2,D} {4,S} +4 H u0 p0 c0 {3,S} +""", + kinetics = None, +) + + tree( """ L1: Adsorbate1 @@ -207,6 +245,9 @@ L3: *=C L4: *=C=C L4: *=C=O + L2: *N + L3: *-N=N + L4: *-N=NH L1: Adsorbate2 L2: H-* L2: O-*