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Author(s):   Canneaux, S.; Xerri, B.; Louis, F.; Cantrel, L.
Title:   Theoretical Study of the Gas-Phase Reactions of Iodine Atoms with H2, H2O, HI, and OH
Journal:   J. Phys. Chem. A
Volume:   114
Page(s):   9270 - 9288
Year:   2010
Reference type:   Journal article
Squib:   2010CAN/XER9270-9288

Reaction:   H2 + IHI +
Reaction order:   2
Temperature:   250 - 2500 K
Rate expression:   1.95x10-11 [cm3/molecule s] (T/298 K)2.00 e-128300 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface (PES) was studied using quantum chemistry and rate constants were calculated using transition state theory with tunneling correction. Many different levels of theory were used for the PES study. The results quoted here were obtained using the CCSD(T)/6-311++G(3df,3pd)//MP2/6-311G(d,p) level of theory.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
250 2.15E-38
300 9.08E-34
400 6.20E-28
500 2.17E-24
600 5.36E-22
700 2.88E-20
800 5.91E-19
900 6.38E-18
1000 4.37E-17
1100 2.15E-16
1200 8.24E-16
1300 2.60E-15
1400 7.04E-15
1500 1.69E-14
1600 3.65E-14
1700 7.26E-14
1800 1.35E-13
1900 2.36E-13
2000 3.92E-13
2100 6.25E-13
2200 9.57E-13
2300 1.42E-12
2400 2.04E-12
2500 2.87E-12