A theoretical study of the potential energy surface for the reaction OH+CO→CO2+H
作者： Mutsumi Aoyagi , Shigeki Kato
DOI: 10.1063/1.454427
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摘要: The mechanism of the reaction OH+CO→CO2+H is studied theoretically. potential energy surface constructed by using ab initio multiconfiguration (MC) SCF and configuration interaction (CI) calculations. Hamiltonian derived to estimate hydrogen tunneling probability. It found that first step trans addition OH CO trans–cis isomerization subsequent lead elimination from HOCO. rate constant calculated RRKM equation curved Arrhenius temperature dependence, experimentally observed, obtained. We have here effects both HOCO products backreaction reactants are essential obtain this dependence.
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