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Author(s):   Masgrau, L.; Gonzalez-Lafont, A.; Lluch, J. M.
Title:   Variational Transition-State Theory Rate Constant Calculations of the OH + CH3SH Reaction and Several Isotopic Variants
Journal:   J. Phys. Chem. A
Volume:   107
Page(s):   4490 - 4496
Year:   2003
Reference type:   Journal article
Squib:   2003MAS/GON4490-4496

Reaction:   CH3SH + ·OH → Products
Reaction order:   2
Temperature:   225 - 1000 K
Rate expression:   4.43x10-13 [cm3/molecule s] (T/298 K)1.92 e7420 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is low pressure limit
Comments:   The authors used variational transition state theory to examine the kinetics and mechanism of the reaction of OH and CH3SH. The authors conclude the reaction proceeds via a short-lived complex. Multidimensional tunneling corrections were included when needed. The authors also report kinetic isotope effect information for deuterated species. Results are compared with experiment.

The listed rate expression is a fit derived at NIST to the calculated rate constants reported by the authors at 225, 244, 298, 300, 350, 400, 420, 430, 500, 600, 800, and 1000 K. The fitted expression reproduces the calculated rates within 2.5%.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
225 1.36E-11
250 1.12E-11
300 8.80E-12
350 7.74E-12
400 7.27E-12
450 7.12E-12
500 7.15E-12
550 7.30E-12
600 7.54E-12
650 7.84E-12
700 8.19E-12
750 8.59E-12
800 9.03E-12
850 9.50E-12
900 1.00E-11
950 1.05E-11
1000 1.11E-11