NIST Chemical Kinetics Database

Author(s):   Goodsite, M.E.; Plane, J.MC.; Skov, H.
Title:   A theoretical study of the oxidation of Hg₀ to HgBr₂ in the troposphere
Journal:   Environ. Sci. Technol.
Volume:   38
Page(s):   1772 - 1776
Year:   2004
Reference type:   Journal article
Squib:   2004GOO/PLA1772-1776

Reaction:   HgBr → Hg + Br·
Reaction order:   1
Temperature:   180 - 400 K
Rate expression:   1.2x10¹⁰ [s^-1] e^{-69484 [J/mole]/RT}
Category: Theory
Data type:   Other theoretical
Comments:   RRKM theory calculation, using a master equation formalism, and based on binding energies and molecular parameters calculated by using the hybrid density functional/Hartree-Fock B3LYP method. Molecular geometries optimized with SBK triple-split CEP-121G basis set.

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [s^-1]
180	8.24E-11
200	8.55E-9
225	8.88E-7
250	3.64E-5
275	7.61E-4
300	9.58E-3
325	8.16E-2
350	5.12E-1
375	2.52E0
400	1.01E1