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Accessibility information
Author(s):   Zhang, H.;Zhang, G.L.;Wang, L.;Liu, B.;Yu, X.Y.;Li, Z.S.
Title:   Theoretical study on the Br + CH3SCH3 reaction
Journal:   J. Comput. Chem.
Volume:   28
Page(s):   1153 - 1159
Year:   2007
Reference type:   Journal article
Squib:   2007ZHA/ZHA1153-1159

Reaction:   (CH3)2S + Br·HBr + CH3SCH2
Reaction order:   2
Temperature:   200 - 3000 K
Rate expression:   2.39x10-12 [cm3/molecule s] e-9956 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Pressure dependence:   None reported
Comments:   Ab initio study, using canonical variational transition state theory with small-curvature tunneling (CVT/SCT) G3(MP2)//MP2/6-31+G(d,p) energies DrH = 3.4kcal/mol Ea = .002kcal/mol no uncertainties reported.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 6.00E-15
300 4.42E-14
400 1.20E-13
500 2.18E-13
600 3.25E-13
700 4.32E-13
800 5.35E-13
900 6.32E-13
1000 7.22E-13
1100 8.05E-13
1200 8.81E-13
1300 9.51E-13
1400 1.02E-12
1500 1.08E-12
1600 1.13E-12
1700 1.18E-12
1800 1.23E-12
1900 1.27E-12
2000 1.31E-12
2100 1.35E-12
2200 1.39E-12
2300 1.42E-12
2400 1.45E-12
2500 1.48E-12
2600 1.51E-12
2700 1.53E-12
2800 1.56E-12
2900 1.58E-12
3000 1.60E-12