surf_dissoc_vdw parents/children changed to match

ReactionMechanismGenerator · Aug 1, 2023 · 69af388 · 69af388
1 parent d63b243
commit 69af388
Showing 1 changed file with 24 additions and 17 deletions.
diff --git 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
 """
 )