diff --git a/input/kinetics/families/Surface_Dissociation_vdW/groups.py b/input/kinetics/families/Surface_Dissociation_vdW/groups.py index e6d3e0b5fe..05527d1507 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/groups.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/groups.py @@ -35,8 +35,8 @@ group = """ multiplicity [1] -1 *1 R!H u0 px cx {2,S} -2 *2 R u0 px cx {1,S} +1 *1 R!H u0 px cx {2,[S,D]} +2 *2 R u0 px cx {1,[S,D]} 3 *3 Xv u0 p0 c0 """, kinetics = None, @@ -109,6 +109,7 @@ label = "H2O", group = """ +multiplicity [1] 1 *1 O u0 p2 c0 {2,S} {3,S} 2 *2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} @@ -122,8 +123,9 @@ label = "C-OH", group = """ -1 *2 O u0 p2 c0 {2,S} {4,S} -2 *1 C u0 p0 c0 {1,S} +multiplicity [1] +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} 3 *3 Xv u0 p0 c0 4 H u0 p0 c0 {1,S} """, @@ -135,6 +137,7 @@ label = "CH4", group = """ +multiplicity [1] 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} @@ -150,6 +153,7 @@ label = "CH2R", group = """ +multiplicity [1] 1 *1 C u0 px cx {2,S} {3,S} {4,D} 2 *2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} @@ -164,6 +168,7 @@ label = "CH3R", group = """ +multiplicity [1] 1 R!H u0 px cx {2,S} 2 *1 C u0 px cx {1,S} {3,S} {4,S} {5,S} 3 *2 H u0 p0 c0 {2,S} @@ -205,8 +210,9 @@ label = "C2H6", group = """ -1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} -2 C u0 p0 c0 {6,S} {7,S} {8,S} +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 *2 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} @@ -223,13 +229,14 @@ label = "C2H4", group = """ -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 *2 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} -7 *3 X u0 p0 c0 +multiplicity [1] +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *2 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} +7 *3 Xv u0 p0 c0 """, kinetics = None, ) @@ -239,17 +246,17 @@ L1: Combined L2: R-H L3: C-H - L4: CH4 + L4: CH4 L4: CH2R L5: C2H4 - L4: CH3R + L4: CH3R L5: C2H6 L3: O-H L4: H2O L3: N-H L2: C-R - L3: C-C - L3: C-OH + L3: C-C + L3: C-OH L1: VacantSite """ )