Bimolecular reaction of nitrous oxide (N2O) with hydroperoxy radical (HO2•): A computational study

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2024-09-26 DOI:10.1016/j.comptc.2024.114880

Vishva Jeet Anand, Pradeep Kumar

引用次数: 0

Abstract

In the present work, we have studied the reaction of N₂O with the HO₂ radical, employing kinetics and quantum chemical calculations. For quantum chemical calculations, we used the post-CCSD(T) method, which includes corrections from full triple excitations and partial quadratic excitations at the coupled-cluster level, and for the rate calculation we used transition state theory (TST). Quantitatively, our study suggests that after the reaction of N₂O with the Criegee intermediate, the N₂O + HO

_{2}^{•}

can be the fastest among the known reactions of N₂O with important atmospheric oxidizing agents. In addition, among various known reaction of the N₂O, the title reaction is the only hydrogen atom transfer (HAT) reaction of N₂O.

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一氧化二氮（N2O）与氢过氧自由基（HO2-）的双分子反应：计算研究

在本研究中，我们采用动力学和量子化学计算方法研究了 N2O 与 HO2 自由基的反应。在量子化学计算中，我们使用了后 CCSD(T) 方法，其中包括耦合簇水平上的全三次激发和部分二次激发的修正；在速率计算中，我们使用了过渡态理论（TST）。定量研究表明，在已知的 N2O 与重要大气氧化剂的反应中，N2O + HO2- 与 Criegee 中间体反应后的反应速度最快。此外，在 N2O 的各种已知反应中，上述反应是 N2O 的唯一氢原子转移（HAT）反应。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.