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ClONO Loss Mechanism in The Presence of NO_2: A Quantum-Mechanical Study

机译:NO_2存在下ClONO的损失机理:量子力学研究

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Possible reaction pathways of ClONO loss in the presence of NO_2 have been calculated using the B3LYP/6-311+G(3df) level of theory. Depending on the mutual orientation of the approaching molecules, ClINO_2+NO_2 or ClONO_2+NO products might be formed. The energy barriers are 4.1 and 20.6 kcal/mol, respectively. The first reaction, with exothermicity of 13.3 kcal/mol, is preferred over the reaction producing ClONO_2+NO, which is endothermic by 8.5 kcal/mol.
机译:使用B3LYP / 6-311 + G(3df)水平的理论计算了在NO_2存在下ClONO损失的可能反应途径。根据接近分子的相互取向,可能会形成ClINO_2 + NO_2或ClONO_2 + NO产物。能垒分别为4.1和20.6kcal / mol。与产生ClONO_2 + NO的反应相比,第一反应的放热为13.3kcal / mol,该反应是吸热为8.5kcal / mol的反应。

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