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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·CH3Br + ·CH2SH
Reaction order:   2
Temperature:   200 - 3000 K
Rate expression:   7.4x10-11 [cm3/molecule s] e-155374 [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 = 0.1kcal/mol Ea = 38.6kcal/mol no uncertainties reported.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 1.95E-51
300 6.56E-38
400 3.80E-31
500 4.34E-27
600 2.20E-24
700 1.89E-22
800 5.30E-21
900 7.11E-20
1000 5.67E-19
1100 3.10E-18
1200 1.28E-17
1300 4.23E-17
1400 1.18E-16
1500 2.88E-16
1600 6.26E-16
1700 1.25E-15
1800 2.29E-15
1900 3.96E-15
2000 6.48E-15
2100 1.01E-14
2200 1.51E-14
2300 2.19E-14
2400 3.07E-14
2500 4.20E-14
2600 5.60E-14
2700 7.30E-14
2800 9.35E-14
2900 1.18E-13
3000 1.46E-13