Theoretical Insights into the Interaction Mechanisms between Nitric Acid and Nitrous Oxide Initiated by an Excess Electron

被引：8

作者：

Zhao, Yun ^{[1
]}

Wang, Weihua ^{[1
]}

Feng, Wenling ^{[1
]}

Wang, Wenliang ^{[1
]}

Li, Ping ^{[1
]}

机构：

[1] Qufu Normal Univ, Sch Chem & Chem Engn, Key Lab Life Organ Anal, Qufu 273165, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2018年 / 122卷 / 37期

基金：

中国国家自然科学基金;

关键词：

TETRACHLORO-O-BENZOQUINONE; COUPLING INTERACTIONS; MOLECULAR-DYNAMICS; WATER-MOLECULES; DENSITY-MATRIX; HYDROGEN-BOND; CAPTURE; REDUCTION; CLUSTERS; OZONE;

D O I：

10.1021/acs.jpca.8b04775

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Nitric acid (HNO3) and nitrous oxide (N2O) play an important role in the atmospheric chemistry in regulating the global environment and climate changes. In this study, the interaction mechanisms between them have been systematically investigated before and after the electron capture employing the density functional theory in combination with the AIM, NBO, and ab initio molecular dynamics calculations. It was found that HNO3 and N2O can form transient complexes through intermolecular H-bonds. HNNO, OH, and NO2 free radicals can be produced after the electron capture of the formed complexes, providing an alternative source of these radicals in the atmosphere. The present results not only can provide new insights into the transformation of the HNO3 and N2O atmospheric species but also can enable us to better understand the potential role of the free electron in the atmosphere.

引用

页码：7312 / 7319

页数：8

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