Theoretical study on the formation of tetraoxygen conformational isomerism in the CO2 with O3 reaction

被引：6

作者：

Goodarzi, Moein ^{[1
]}

Piri, Farideh ^{[1
]}

Hajari, Nasim ^{[1
]}

Karimi, Leila ^{[1
]}

机构：

[1] Zanjan Univ, Dept Chem, Zanjan, Iran

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 499卷 / 1-3期

关键词：

AB-INITIO; EPSILON-PHASE; OXYGEN; CHEMISTRY; MECHANISM; CYCLOTETRAOXYGEN; KINETICS; SURFACE; SINGLE; STATES;

D O I：

10.1016/j.cplett.2010.09.041

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 mechanism of CO2 with O-3 on the singlet potential energy surface has been investigated at the CBS-QB3//B3LYP/6-311++G(3df, 3pd) level of theory. The reactants are initially associated with adducts IN1 (OOO-OCO) and IN2 (OC-cyclic O-4) in a barrier-less process. Then, adducts undergo isomerization and dissociation processes to produce P-1 (CO + 2(3)O(2)) and P-2 (CO3 + O-3(2)) with two different mechanisms. The calculated results show that there is no favorable pathway for the formation of these two products in the atmospheric reaction of CO2 with O-3. (c) 2010 Elsevier B. V. All rights reserved.

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页码：51 / 55

页数：5

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