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Quantum Chemistry Guide to PTRMS Studies of As-Yet Undetected Products of the Bromine-Atom Initiated Oxidation of Gaseous Elemental Mercury
A series of BrHgY compounds (Y =
NO<sub>2</sub>, ClO, BrO, HOO,
etc.) are expected to be formed in the Br-initiated oxidation of Hg(0)
to HgÂ(II) in the atmosphere. These BrHgY compounds have not yet been
reported in any experiment. This article investigates the potential
to use proton-transfer reaction mass spectrometry (PTRMS) to detect
these atmospherically important species. We show that reaction of
the standard PTRMS reagent (H<sub>3</sub>O<sup>+</sup>) with BrHgY
leads to stable parent (M + 1) ions, BrHgYH<sup>+</sup>, for most
of these radicals, Y. Rate constants for the proton transfer reaction
H<sub>3</sub>O<sup>+</sup> + BrHgY are computed using average dipole
orientation theory. Calculations are also carried out on the commercially
available compounds HgCl<sub>2</sub>, HgBr<sub>2</sub>, and HgI<sub>2</sub> to enable tests of the present work