Merge pull request #139 from ReactionMechanismGenerator/aromatic_lib

Pull request for aromatic libraries C6H5+C2H2 and C6H4C2H+C2H2

Author: nyee

input/kinetics/libraries/2001_Tokmakov_H_Toluene_to_CH3_Benzene/dictionary.txt

@@ -0,0 +1,61 @@
+C6H5CH3
+1  C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
+2  C u0 p0 c0 {1,S} {3,B} {4,B}
+3  C u0 p0 c0 {2,B} {5,B} {11,S}
+4  C u0 p0 c0 {2,B} {7,B} {15,S}
+5  C u0 p0 c0 {3,B} {6,B} {12,S}
+6  C u0 p0 c0 {5,B} {7,B} {13,S}
+7  C u0 p0 c0 {4,B} {6,B} {14,S}
+8  H u0 p0 c0 {1,S}
+9  H u0 p0 c0 {1,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {4,S}
+
+ipso-(C7H9)
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {4,S} {8,S}
+2  C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
+3  C u1 p0 c0 {1,S} {5,S} {12,S}
+4  C u0 p0 c0 {1,S} {6,D} {13,S}
+5  C u0 p0 c0 {3,S} {7,D} {14,S}
+6  C u0 p0 c0 {4,D} {7,S} {16,S}
+7  C u0 p0 c0 {5,D} {6,S} {15,S}
+8  H u0 p0 c0 {1,S}
+9  H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {6,S}
+
+CH3
+multiplicity 2
+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}
+
+C6H6
+1  C u0 p0 c0 {2,B} {6,B} {7,S}
+2  C u0 p0 c0 {1,B} {3,B} {8,S}
+3  C u0 p0 c0 {2,B} {4,B} {9,S}
+4  C u0 p0 c0 {3,B} {5,B} {10,S}
+5  C u0 p0 c0 {4,B} {6,B} {11,S}
+6  C u0 p0 c0 {1,B} {5,B} {12,S}
+7  H u0 p0 c0 {1,S}
+8  H u0 p0 c0 {2,S}
+9  H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+
+H
+multiplicity 2
+1 H u1 p0 c0
+

input/kinetics/libraries/2001_Tokmakov_H_Toluene_to_CH3_Benzene/reactions.py

@@ -0,0 +1,76 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "2001_Tokmakov_H_Toluene_to_CH3_Benzene"
+shortDesc = u"Cantherm computed T,P-dependent rates using quantum calcs of 2001 Tokmakov for H + Toluene = CH3 + Benzene"
+longDesc = u"""
+Computed T,P-dependent k's for the methyl-hydrogen exchange reaction of toluene (H + Toluene = CH3 + Benzene)
+using Cantherm and the molecular properties computed with G2M(cc,MP2)//B3LYP/6-311++G(3df,2p) from:
+I.V. Tokmakov and M.C. Lin,
+"Kinetics and Mechanism for the H-for-X Exchange Process in the H+C6H5X Reactions: A Computational Study",
+Int. J. Chem. Kin., Vol. 33, Iss. 11, November 2001, Pages 633-653
+Calculated for an N2 bath gas
+"""
+entry(
+    index = 1,
+    label = "C6H5CH3 + H <=> ipso-(C7H9)",
+    degeneracy = 1,
+    kinetics = Chebyshev(
+        coeffs = [
+            [10.3, 0.4378, -0.06555, 0.0005308],
+            [1.278, 0.6505, -0.06177, -0.01036],
+            [-0.2451, 0.2798, 0.02277, -0.01323],
+            [-0.1451, 0.06763, 0.03706, -0.002604],
+            [-0.07194, 0.007107, 0.01811, 0.003786],
+            [-0.03465, -0.005259, 0.005851, 0.003213],
+        ],
+        kunits = 'cm^3/(mol*s)',
+        Tmin = (300, 'K'),
+        Tmax = (2000, 'K'),
+        Pmin = (0.1, 'atm'),
+        Pmax = (100, 'atm'),
+    ),
+)
+
+entry(
+    index = 2,
+    label = "ipso-(C7H9) <=> C6H6 + CH3",
+    degeneracy = 1,
+    kinetics = Chebyshev(
+        coeffs = [
+            [4.9, 0.3872, -0.05504, -0.0009308],
+            [5.716, 0.6158, -0.06469, -0.007937],
+            [-0.3614, 0.3125, 0.005812, -0.01142],
+            [-0.208, 0.09791, 0.03132, -0.004837],
+            [-0.09645, 0.01443, 0.02134, 0.001782],
+            [-0.04212, -0.006098, 0.008707, 0.002987],
+        ],
+        kunits = 's^-1',
+        Tmin = (300, 'K'),
+        Tmax = (2000, 'K'),
+        Pmin = (0.1, 'atm'),
+        Pmax = (100, 'atm'),
+    ),
+)
+
+entry(
+    index = 3,
+    label = "C6H5CH3 + H <=> C6H6 + CH3",
+    degeneracy = 1,
+    kinetics = Chebyshev(
+        coeffs = [
+            [9.422, -0.9213, -0.08453, 0.000839],
+            [3.45, 0.7276, -0.0409, -0.0175],
+            [0.04877, 0.174, 0.05977, -0.01032],
+            [-0.005075, -0.01084, 0.03801, 0.006718],
+            [0.03466, -0.004496, 0.004886, 0.006774],
+            [0.006253, 0.001523, -0.0008725, 0.001804],
+        ],
+        kunits = 'cm^3/(mol*s)',
+        Tmin = (300, 'K'),
+        Tmax = (2000, 'K'),
+        Pmin = (0.1, 'atm'),
+        Pmax = (100, 'atm'),
+    ),
+)
+