首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Effect of Ammonia and Formic Acid on the OH center dot + HCl Reaction in the Troposphere: Competition between Single and Double Hydrogen Atom Transfer Pathways
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Effect of Ammonia and Formic Acid on the OH center dot + HCl Reaction in the Troposphere: Competition between Single and Double Hydrogen Atom Transfer Pathways

机译:氨和甲酸对对流层中OH中心点+ HCl反应的影响:单双氢原子转移途径之间的竞争

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摘要

Quantum chemical calculations at QCISD and CCSD(T) levels of theory have been performed to investigate the effect of NH3 and HCO2H on the reaction between OH center dot and HCl. Potential energy profiles indicate that both NH3 and HCO2H catalyzed reactions could proceed through two different channels, namely, single and double hydrogen atom transfer. Theoretically calculated rate constants for both the catalysts show that both NH3 and HCO2H catalyzed channels prefer a single hydrogen atom transfer path. Besides, both NH3 and HCO2H catalyzed paths have higher rate constant values as compared to that of the water catalyzed path.
机译:已经进行了QCISD和CCSD(T)理论水平的量子化学计算,以研究NH3和HCO2H对OH中心点和HCl之间反应的影响。 潜在的能量谱表明NH 3和HCO2H催化反应可以通过两种不同的通道,即单氢原子转移。 两种催化剂的理论计算的速率常数表明NH 3和HCO2H催化通道均优选单一氢原子转移路径。 此外,与水催化路径相比,NH 3和HCO2H催化路径均具有更高的速率恒定值。

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