The atmospheric impact of the reaction of N2O with NO3: A theoretical study

被引：5

作者：

Thanh Lam Nguyen ^{[1
]}

Romanias, Manolis N. ^{[2
]}

Ravishankara, A. R. ^{[3
,4
,7
]}

Zaras, Aristotelis M. ^{[5
,6
]}

Dagaut, Philippe ^{[5
,6
]}

Stanton, John F. ^{[1
]}

机构：

[1] Univ Florida, Dept Chem & Phys, Quantum Theory Project, Gainesville, FL 32611 USA

[2] Univ Lille, SAGE Dept Sci Atmosphere & Genie Environm, IMT Lille Douai, F-59000 Lille, France

[3] Colorado State Univ, Dept Chem, Ft Collins, CO 80523 USA

[4] Colorado State Univ, Dept Atmospher Sci, Ft Collins, CO 80523 USA

[5] Inst Combust Aerotherm Reactivite & Environm, CNRS INSIS, 1C Ave Rech Sci, F-45071 Orleans 2, France

[6] Univ Orleans, 6 Ave Parc Floral, F-45100 Orleans, France

[7] Adv Inst Res, Le Studium, Orleans, France

来源：

CHEMICAL PHYSICS LETTERS | 2019年 / 731卷

基金：

美国国家科学基金会;

关键词：

GAUSSIAN-BASIS SETS; ATOMIC NATURAL ORBITALS; GENERAL CONTRACTION; COMPLEX; PATH;

D O I：

10.1016/j.cplett.2019.136605

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：

The reaction of N2O with NO3 is studied for the first time using high-level quantum chemical calculations, followed by statistical rate coefficient estimations. Two reaction pathways giving NO2 + N-2 + O-2 and NO2 + 2NO have been explored. The formation of NO2 + N-2 + O-2 is exothermic by 30 kcal mol(-1) while that of NO2 + 2NO is endothermic by 13 kcal mol(-1). Both mechanisms have significant reaction barriers, and the reaction rate constants are very low: about 6 x 10(-43) cm(3) s(-1) at 298 K. Therefore, this reaction is not expected to affect the lifetime of N2O in the atmosphere.

引用

页数：6

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