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@article{
 title = {Quantum Chemistry Guide to PTRMS Studies of As-Yet Undetected Products of the Bromine-Atom Initiated Oxidation of Gaseous Elemental Mercury.},
 type = {article},
 year = {2014},
 identifiers = {[object Object]},
 keywords = {icle},
 pages = {7847-54},
 volume = {118},
 websites = {http://www.ncbi.nlm.nih.gov/pubmed/25116586},
 month = {9},
 day = {11},
 id = {3ff5f6ff-8ad8-3904-a558-c5e04e69e063},
 created = {2014-11-13T23:59:45.000Z},
 accessed = {2014-09-21},
 file_attached = {true},
 profile_id = {20dfd46a-aca3-3bc6-a8b4-f2c5cd8fb12d},
 group_id = {63e349d6-2c70-3938-9e67-2f6483f6cbab},
 last_modified = {2015-01-23T19:32:15.000Z},
 read = {false},
 starred = {false},
 authored = {false},
 confirmed = {true},
 hidden = {false},
 folder_uuids = {52ed8907-c843-4ab0-9ac1-ff6731f16e89},
 abstract = {A series of BrHgY compounds (Y = NO2, ClO, BrO, HOO, etc.) are expected to be formed in the Br-initiated oxidation of Hg(0) to Hg(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 (H3O(+)) with BrHgY leads to stable parent (M + 1) ions, BrHgYH(+), for most of these radicals, Y. Rate constants for the proton transfer reaction H3O(+) + BrHgY are computed using average dipole orientation theory. Calculations are also carried out on the commercially available compounds HgCl2, HgBr2, and HgI2 to enable tests of the present work.},
 bibtype = {article},
 author = {Dibble, Theodore Simon and Zelie, Matthew J and Jiao, Yuge},
 journal = {The journal of physical chemistry. A},
 number = {36}
}