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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Thermodynamics of OHgX, XHgOH, XHgOCl, XHgOBr, and HOHgY Gaseous Oxidized Mercury Molecules from Isodesmic, Isogyric, and Atomization Work Reactions (X = Halogen, Y = OH, OCl, OBr)
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Thermodynamics of OHgX, XHgOH, XHgOCl, XHgOBr, and HOHgY Gaseous Oxidized Mercury Molecules from Isodesmic, Isogyric, and Atomization Work Reactions (X = Halogen, Y = OH, OCl, OBr)

机译：OCGX，XhgoH，Xhgocl，XhGoBR和Hohgy气态氧化汞分子的热力学，来自Isodsmic，Oteogyric和雾化工作反应（X =卤素，Y = OH，OCL，OBR）

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Isogyric, isodesmic, and atomization reactions were used to determine the standard enthalpies of formation (Delta H-f degrees) for a series of OHgX, XHgOH, XHgOCl, XHgOBr, and HOHgY molecules (X = halogen, Y = OH, OCl, OBr) from single-point CCSD(T)/AVnZ//M06-2X/AVTZ (n = D, T, Q) energies extrapolated to the complete basis set limit using a three-point mixed Gaussian exponential scheme. Standard enthalpies of formation from isogyric and isodesmic reactions are in good agreement with experimental data and values from higher level calculations but at significantly reduced computation time. The established template work reaction scheme and methodology can potentially be extended for Hg species outside the scope of this work. The standard error for the Delta H-f degrees for the studied molecules averaged over several isodesmic/isogyric reactions is 1.67 kcal/mol or less. The X-Hg-Y bond dissociation energies (BDEs) were determined from the Delta H-f degrees and used as a metric of the molecular stability. The BDE decreases from F to I for the X-HgOH and OHg-X series. The trend is reversed for X-HgOCl and X-HgOBr where the BDE increases from F to Br but decreases with I. All studied molecules have significant BDEs in the range of 5090 kcal/mol. Assuming that the concentrations of halogens OH, OCl, or OBr are reasonably high near the vicinity of a mercury emission source, the studied molecules can potentially exist long enough to affect the mercury oxidation-reduction rate and impact the global mercury budget.
机译：用于确定一系列OCGX，XhGoH，Xhgocl，XhGoBR和Hohgy分子（X =卤素，Y = OH，OCL，OBR）的形成（Delta HF度）的标准焓（Delta HF度）的标准焓（Delta HF度）的标准焓单点CCSD（T）/ AVNZ // M06-2X / AVTZ（n = D，T，Q）使用三点混合高斯指数方案推断到完整的基础设定限制。来自异历和体育反应的标准焓与来自更高级别计算的实验数据和价值观吻合良好，但在显着降低的计算时间下。建立的模板工作反应方案和方法可能会在这项工作范围之外的HG物种中延长。用于研究的研究分子的ΔH-F度的标准误差在几个体内/异亮度反应上平均为1.67kcal / mol或更低。 X-Hg-Y键离解能量（BDE）由δH-F度测定并用作分子稳定性的度量。 BDE为X-HGoH和OHG-X系列从F到I降低。对于X-Hgocl和X-Hgobr的趋势逆转，其中BDE从F至Br增加，但随着I的增加，所有研究的分子在5090kcal / mol的范围内具有显着的BDE。假设卤素OH，OCL或OBR的浓度合理地高于汞排放源附近，所研究的分子可能存在足够长的时间以影响汞氧化还原率并影响全球汞预算。

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