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Accessibility information
Author(s):   Auzmendi-Murua, I.; Castillo, A.; Bozzelli, J. W.
Title:   Mercury Oxidation via Chlorine, Bromine, and Iodine under Atmospheric Conditions: Thermochemistry and Kinetics
Journal:   J. Phys. Chem. A
Volume:   118
Page(s):   2959 - 2975
Year:   2014
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2014AUZ/CAS2959-2975

Reaction:   Hg + I2HgI2
Reaction order:   2
Temperature:   300 - 2000 K
Rate expression:   1.65x10-11 [cm3/molecule s] (T/298 K)1.06 e-159076 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry. Rate constants were calculated over wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Modified Arrhenius expressions are presented for individual pressures (0.01 - 100 atm). The quoted expression is for the high pressure limit.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
300 3.34E-39
400 3.81E-32
500 6.88E-28
600 4.91E-25
700 5.50E-23
800 1.93E-21
900 3.12E-20
1000 2.92E-19
1100 1.84E-18
1200 8.60E-18
1300 3.19E-17
1400 9.88E-17
1500 2.64E-16
1600 6.28E-16
1700 1.35E-15
1800 2.69E-15
1900 4.98E-15
2000 8.70E-15