Rate rules for recombination reactions of H with CPDyl (and similar s…

…tructures)
ReactionMechanismGenerator · Jul 14, 2014 · fbac9e3 · fbac9e3
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diff --git a/databases/RMG_database/kinetics_groups/R_Recombination/dictionary.txt b/databases/RMG_database/kinetics_groups/R_Recombination/dictionary.txt
@@ -134,6 +134,14 @@ C_rad/H/CdCd
 3 Cd 0 {1,S}
 4 Cd 0 {1,S}
 
+C_rad_cyclopentadiene
+1 * C 1 {2,S} {3,S} {4,S}
+2 H 0 {1,S}
+3 Cd 0 {1,S} {5,D} 
+4 Cd 0 {1,S} {6,D} 
+5 Cd 0 {3,D} {6,S} 
+6 Cd 0 {4,D} {5,S} 
+
 C_ter_rad
 1 * C 1 {2,S}, {3,S}, {4,S}
 2 {R!H} 0 {1,S}

diff --git a/databases/RMG_database/kinetics_groups/R_Recombination/forbiddenGroups.txt b/databases/RMG_database/kinetics_groups/R_Recombination/forbiddenGroups.txt
@@ -4,4 +4,10 @@ O4
 3 *2 O 0 {2,S} {4,S}
 4 O 1 {3,S}
 
+Cl
+1 *1 Cl 1
+
+Cl
+1 *2 Cl 1
+
 
diff --git a/databases/RMG_database/kinetics_groups/R_Recombination/rateLibrary.txt b/databases/RMG_database/kinetics_groups/R_Recombination/rateLibrary.txt
@@ -99,6 +99,15 @@ Arrhenius_EP
 506.		Cd_allenic		C_methyl		300-2500	5.00E+12	0.0     0.0     0.0     0       0       0       0       5       Estimated value, agrees with 1987WU/KER6291
 507.		Cd_allenic		H_rad			300-2500	1.00E+13	0.0     0.0     0.0     0       0       0       0       5       Estimated value
 
+// A. G. Vandeputte
+// Some values for recombination reactions involving CPDyl
+508. 		C_rad_cyclopentadiene	H_rad			300-2000	1.0E+14		0.0     0.0     0.0     0       0       0       0       3	(! BENZENE OXIDATION TAKEN FROM DACOSTA 2003 IJCK)
+509.		C_rad_cyclopentadiene	C_methyl		300-2000	8.34E+15	-0.7	0.0	0.5	0       0       0       0       3	Sharma J. Phys. Chem. A 113 8871 - 8882 (2009)	
+510.		C_rad_cyclopentadiene	C_rad_cyclopentadiene	300-2000	5.00E13		0.0     0.0     0.0     0       0       0       0       5	Estimated value
+
+// A. G. Vandeputte
+511. 		H_rad			C_rad/H/CdCd            300-2500        2.00E+13	0.0     0.0     0.0     0       0       0       0       5       Estimated value
+
 3000	H_rad		SsJ-H	300-1500	5.77E+15	0	0	0.43	0	0	0	0	3	GA Jonas x 3 for spinorbit
 //3001	C_methyl	SsJ-H	300-1500	4.41E+14	0	0	0.29	0	0	0	0	3	GA Jonas x 3 for spinorbit
 //3002	C_rad/H2/Cs	SsJ-H	300-1500	1.87E+14	0	0	1.14	0	0	0	0	3	GA Jonas x 3 for spinorbit

diff --git a/databases/RMG_database/kinetics_groups/R_Recombination/tree.txt b/databases/RMG_database/kinetics_groups/R_Recombination/tree.txt
@@ -28,6 +28,7 @@ L1: Y_rad
 				L5: C_rad/H/OneDeO
 			L4: C_rad/H/TwoDe
 				L5: C_rad/H/CdCd
+					L6: C_rad_cyclopentadiene
 			L4: CsJ-CSH
 				L5: CsJ-CsSsH
 				L5: CsJ-CdSsH