Acid Dissociation of HBr on a Model Ice Surface

Ayman Al-Halabi; Roberto Bianco; James T. Hynes

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Acid Dissociation of HBr on a Model Ice Surface

机译：HBr在模型冰面上的酸离解

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The acid ionization of HBr on ice is important in connection with the rapid springtime ozone depletion in the Arctic tropospheric boundary layer. The interaction of HBr with an ice surface is studied theoretically via electronic structure calculations on a semiconstrained HBr·(H_2O)_(13) model cluster at the MP2 level of theory using effective core potentials for all the heavy atoms. The heterolytic dissociation of HBr to form a H_3O~+·Br~- contact ion pair is not found to occur atop this model ice lattice system, but it is found to be barrierless and energetically spontaneous when assisted by a single extra-lattice water molecule.

机译：HBr在冰上的酸离子化与北极对流层边界层中春季臭氧的快速消耗有关。在理论上的MP2水平上，使用所有重原子的有效核心势，通过半约束HBr·（H_2O）_（13）模型簇上的电子结构计算，从理论上研究了HBr与冰面的相互作用。在该模型冰晶格系统上未发现发生HBr的杂化解离形成H_3O〜+·Br〜-接触离子对，但是在单个晶格外水分子的辅助下，发现HBr是无障碍且能量自发的。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2002年第33期|共7页
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Ayman Al-Halabi; Roberto Bianco; James T. Hynes;
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中图分类物理化学（理论化学）、化学物理学;
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1. Acid Dissociation of HBr on a Model Ice Surface [J] . Ayman Al-Halabi, Roberto Bianco, James T. Hynes The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第33期

机译：HBr在模型冰面上的酸离解
2. Statistical Thermodynamic Model for Surface Tension of Aqueous Organic Acids with Consideration of Partial Dissociation [J] . Boyer Hallie C., Dutcher Cari S. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2016,第25期

机译：考虑部分离解的水性有机酸表面张力的统计热力学模型
3. Erratum to: Simple model of surface-induced electrolytic dissociation of weak acids in organic solvents [J] . Marek Kosmulski Adsorption . 2011,第1期

机译：勘误至：有机溶剂中弱酸的表面诱导电解解离的简单模型
4. Weak Acid Dissociable Cyanide Analysis Required for International Cyanide Management Code (ICMI) Compliance--Recent Refinements to an Online Weak Acid Dissociable Cyanide Measurement Device [C] . W A M van der Merwe, P Lotz, H S Smit Metallurgical Plant Conference . 2007

机译：国际氰化物管理代码（ICMI）合规性的弱酸可解离Cyanide分析 - 最近改进于在线弱酸可解离氰化物测量装置
5. Desorption Ionization by Charge Exchange (DICE) and collision-induced dissociation of sodium adducts of disodium salts of benzene dicarboxylic acids [D] . Chan, ChangChing 2010

机译：电荷交换（DICE）的解吸电离和苯并二羧酸二钠盐的钠加合物的碰撞诱导解离
6. ReducedAcid Dissociation of Amino-Acids at the Surfaceof Water [O] . Simona Strazdaite, *, Konrad Meister, -1

机译：减少了表面氨基酸的酸解离水
7. "FTIR-Spectroscopic Studies of Polar Stratospheric Cloud Model Surfaces: Nitric Acid Hydrates and Heterogeneous Reactions involving N2O5 and HBr", [O] . Schrems Otto 1994

机译：“极地平流层云模型表面的FTIR光谱研究：硝酸水合物和涉及N2O5和HBr的非均相反应”，
8. Effect of the Lattice Model on the Dynamics of Dissociative Chemisorption of H2 on a Si(111) Surface [R] . Agrawal, P. M., Raff, L. M., Thompson, D. L. 1987

机译：晶格模型对si（111）表面H2离解化学吸附动力学的影响

Acid Dissociation of HBr on a Model Ice Surface

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