Few additional rate rules for intra H migrations. Mainly related to t…

…he currently discovered pathways to benzene from butadiene + allyl.

databases/RMG_database/kinetics_groups/intra_H_migration/dictionary.txt

@@ -471,13 +471,27 @@ R4H_SBS
 4 *2 {R!H} 0 {3,S}, {5,S}
 5 *3 H 0 {4,S}
 
+R4H_SMM
+1 *1 {R!H} 1 {2,S}
+2 *4 {Cb,Cd} 0 {1,S}, {3,{D,B}}
+3 *5 {Cbf,Cdd} 0 {2,{D,B}}, {4,{D,B}}
+4 *2 {Cb,Cd} 0 {3,{D,B}}, {5,S}
+5 *3 H 0 {4,S}
+
 R4H_SBB
 1 *1 {R!H} 1 {2,S}
 2 *4 Cb 0 {1,S}, {3,B}
 3 *5 Cbf 0 {2,B}, {4,B}
 4 *2 Cb 0 {3,B}, {5,S}
 5 *3 H 0 {4,S}
 
+R4H_MMS
+1 *1 {Cb,Cd} 1 {2,{D,B}}
+2 *4 {Cbf,Cdd} 0 {1,{D,B}}, {3,{D,B}}
+3 *5 {Cb,Cd} 0 {2,{D,B}}, {4,S}
+4 *2 {R!H} 0 {3,S}, {5,S}
+5 *3 H 0 {4,S}
+
 R4H_BBS
 1 *1 Cb 1 {2,B}
 2 *4 Cbf 0 {1,B}, {3,B}
@@ -1624,9 +1638,12 @@ C_rad_out_TwoDe
 2 {Cd,Ct,Cb,CO} 0 {1,S}
 3 {Cd,Ct,Cb,CO} 0 {1,S}
 
+Cd_rad_out
+1 *1 Cd 1
+
 Cd_rad_out_double
 1 *1 Cd 1 {2,D}
-2 Cd 0 {1,D}
+2 {Cd,Cdd} 0 {1,D}
 
 Cd_rad_out_single
 1 *1 Cd 1 {2,S}
@@ -1978,12 +1995,12 @@ Cs_H_out_OOH/Cs
 Cd_H_out_double
 1 *2 Cd 0 {2,S} {3,D}
 2 *3 H 0 {1,S}
-3 {Cd,O} 0 {1,D}
+3 {Cd,Cdd,O} 0 {1,D}
 
 Cd_H_out_doubleC
 1 *2 Cd 0 {2,S} {3,D}
 2 *3 H 0 {1,S}
-3 Cd 0 {1,D}
+3 {Cd,Cdd} 0 {1,D}
 
 Cd_H_out_doubleO
 1 *2 Cd 0 {2,S} {3,D}

databases/RMG_database/kinetics_groups/intra_H_migration/rateLibrary.txt

@@ -11,7 +11,7 @@ Arrhenius_EP
 
 //f25_intra_H_migration
 //No	RnH	Y_rad_out	XH_out	Temp	A	n	Alpha	E	DA	DN	DAlpha	DE	Rank	Comments
-614 RnH 		Y_rad_out 	XH_out 	300-1500 	1.00E+10 	0 	0 	25.00 	0 	0 	0 	0 	0 	default
+614 RnH 		Y_rad_out 		XH_out 		300-1500 	1.00E+10 	0 	0 	25.00 	0 	0 	0 	0 	0 	default
 615 R2H_S		C_rad_out_single	Cs_H_out_2H	300-1500	5.48E+08	1.62	0	38.76	0	0	0	0	5	Currans's estimation [5] in his reaction type 5.
 616 R2H_S		C_rad_out_single	Cs_H_out_1H	300-1500	9.59E+08	1.39	0	39.70	0	0	0	0	5	Currans's estimation [5] in his reaction type 5.
 617 R3H_SS		C_rad_out_single	Cs_H_out_2H	300-1500	1.39E+09	0.98	0	33.76	0	0	0	0	5	Currans's estimation [5] in his reaction type 5.
@@ -368,6 +368,7 @@ Arrhenius_EP
 1022. R4H_SSS	C_rad_out_2H		Cs_H_out_OneDe		300-2500	1.81E-03 	4.25 	0.0	9.07	0 0 0 0 5 A. G. Vandeputte BMK/cbsb7 HO
 1023. R5H_SSSS 	C_rad_out_2H		Cs_H_out_H/OneDe	300-2500	4.61E+01 	3.21 	0.0	6.53	0 0 0 0 5 A. G. Vandeputte BMK/cbsb7 HO
 1024. R5H_SSSS 	C_rad_out_2H 		Cs_H_out_OneDe		300-2500	1.05E+04 	2.14 	0.0	7.97	0 0 0 0 5 A. G. Vandeputte BMK/cbsb7 HO
+1027. R5H_SMSS	C_rad_out_2H 		Cs_H_out_H/Cd		300-2500        2.40E+03	2.15	0.0	22.1	0 0 0 0 5 A. G. Vandeputte BMK/cbsb7 1D-HR
 
 // 1025 calculated, 1027+1028 Estimates
 
@@ -418,3 +419,9 @@ Arrhenius_EP
 1055  R2H_S	C_rad_out_2H		Cs_H_out_CdCd		600-1500	4.52E+08	1.11	0.0	20.9	0 0 0 0 4 AV, BMK/6-311G(2d,d,p) TST Eckart, no HR (calculated for cycC5H5-CH2 -> cycC5H4-CH3
 
 1056	R2H_S			C_rad_out_2H		Cs_H_out_H/NonDeC		500-2000	3.59E+05	2.05	0	36.3	0	0	0	0	2	JWA CCSD(T)-F12/cc-pVTZ-F12 with 1d-HR
+
+// AG Vandeputte, sterically hampered int H abs
+1057  R4H_MMS	Cd_rad_out		Cs_H_out		300-1500	1.0E-10		0.0	0.0	0.0	0 0 0 0 4 AV, Guess
+1058  R2H_D 	Cd_rad_out_singleH  	Cd_H_out_singleDe	300-1500	1.0E-10         0.0     0.0     0.0	0 0 0 0 4 AV, Guess
+
+

databases/RMG_database/kinetics_groups/intra_H_migration/tree.txt

@@ -86,8 +86,10 @@ L1: RnH
 				L5: R4H_SDS
 				L5: R4H_STS
 				L5: R4H_SBS
-			L4: R4H_SBB
-			L4: R4H_BBS
+			L4: R4H_SMM
+				L5: R4H_SBB
+			L4: R4H_MMS
+				L5: R4H_BBS
 			L4: R4H_BBB
 	L2: R5Hall
 		L3: R5HJ_1
@@ -224,11 +226,12 @@ L1: Y_rad_out
 				L5: C_rad_out_OneDe/O
 				L5: C_rad_out_OneDe/S
 			L4: C_rad_out_TwoDe	 
-	L2: Cd_rad_out_double
-	L2: Cd_rad_out_single
-		  L3: Cd_rad_out_singleH
-		  L3: Cd_rad_out_singleNd
-		  L3: Cd_rad_out_singleDe
+	L2: Cd_rad_out
+		L3: Cd_rad_out_double
+		L3: Cd_rad_out_single
+			  L4: Cd_rad_out_singleH
+			  L4: Cd_rad_out_singleNd
+			  L4: Cd_rad_out_singleDe
 	L2: Ct_rad_out
 	L2: O_rad_out
 	L2: Cb_rad_out