和与大气中的反应的比较热化学和动力学
Svend L Bager1, Luna Zamok1, Stephan P A Sauer1
1Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen, Denmark.
The journal of physical chemistry. A
|January 26, 2026
概括
和基对大气中的产生影响. 是占主导地位的氧化剂,化合物的反应比化合物的反应更快,影响.
科学领域:
- 环境化学环境化学
- 大气化学 大气化学
- 化学动力学 化学动力学
背景情况:
- 由素氧化的气体氧化会影响其大气寿命和沉积.
- 了解 - 素反应对于预测的环境命运至关重要.
研究的目的:
- 为了比较涉及和基与的反应的热化学和动力学.
- 为了确定大气中的中占主导地位的氧化剂.
主要方法:
- 结合集群的单元,双元和扰动三元 (CCSD ((T)) 计算.
- 完成活动空间扰动理论 (CASPT2) 的计算.
- 变化过渡状态理论 (VTST) 用于动力分析.
主要成果:
- ·HgI + I· → HgI2 的速率系数为4.2 × 10−13 cm3 分子−1 s−1,约为模拟物的一半.
- ·HgI + IO· → IHgOI的反应速度比 ·HgBr + BrO· → BrHgOBr慢七倍.
- 计算方法准确地重现了周期性素趋势.
结论:
- 在当前条件下,基是大气中的的主要氧化剂.
- 介导的氧化路径在动态上比路径更受青.
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