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2004•Journal of Sichuan Normal UniversityRequires access

Theoretical Study on the Mechanism of the Reaction of NO with OH

Laicai Li

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Abstract

MP2 method is performed to study the mechanism of the reaction of NO with OH radical. The geometric configurations of reactants, intermediates, transition states and products are optimized by MP2 method at the 6-311++G(d,p) level. At the same time ZPE is considered for the energy. QCISD(T)/6-311++G(d,p) method is performed to compute the single point energy. Intermediates and transition states are confirmed by the results of vibrational analysis. Transition states are further confirmed by the IRC calculation results. By studying the results of the mechanism of the reaction of NO with OH radical, one can see that the reaction:NO+OH has two pathways and several steps:NO+OH→IM1→TS1→NO_2+H;NO+OH→IM1→TS2→IM2(HNO_2). Comparing the two pathways' activation energies, one can find that the main reaction pathway is NO+OH→IM1→TS2→IM2(HNO_2) and the main product is HNO_2.

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What this paper is about

MP2 method is performed to study the mechanism of the reaction of NO with OH radical. The geometric configurations of reactants, intermediates, transition states and products are optimized by MP2 method at the 6-311++G(d,p) level. At the same time ZPE is considered for the energy. QCISD(T)/6-311++G(d,p) method is performed to compute the single point energy. Intermediates and transition states are confirmed by the results of vibrational analysis. Transition states are further confirmed by the IRC calculation results. By studying the results of the mechanism of the reaction of NO with OH radical, one can see that the reaction:NO+OH has two pathways and several steps:NO+OH→IM1→TS1→NO_2+H;NO+OH→IM1→TS2→IM2(HNO_2). Comparing the two pathways' activation energies, one can find that the main reaction pathway is NO+OH→IM1→TS2→IM2(HNO_2) and the main product is HNO_2.

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Available abstract

MP2 method is performed to study the mechanism of the reaction of NO with OH radical. The geometric configurations of reactants, intermediates, transition states and products are optimized by MP2 method at the 6-311++G(d,p) level. At the same time ZPE is considered for the energy. QCISD(T)/6-311++G(d,p) method is performed to compute the single point energy. Intermediates and transition states are confirmed by the results of vibrational analysis. Transition states are further confirmed by the IRC calculation results. By studying the results of the mechanism of the reaction of NO with OH radical, one can see that the reaction:NO+OH has two pathways and several steps:NO+OH→IM1→TS1→NO_2+H;NO+OH→IM1→TS2→IM2(HNO_2). Comparing the two pathways' activation energies, one can find that the main reaction pathway is NO+OH→IM1→TS2→IM2(HNO_2) and the main product is HNO_2.

Key concepts: Chemistry, Transition state, Reaction mechanism, Hydroxyl radical, Mechanism (biology), Activation energy, Product (mathematics), Computational chemistry

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