Quasi-classical trajectory study of the HO + CO → H + CO2 reaction on a new ab initio based potential energy surface.

作者: Jun Li , Changjian Xie , Jianyi Ma , Yimin Wang , Richard Dawes

DOI: 10.1021/JP302278R

关键词: Potential energy surfaceAb initioReactivity (chemistry)KineticsQuantum chemistryChemical kineticsExcitationAtomic physicsExcited stateChemistry

摘要: We report extensive quasi-classical trajectory calculations of the HO + CO → H CO2 reaction on a newly developed potential energy surface based large number UCCSD(T)-F12/AVTZ calculations. This complex-forming is known for its unusual kinetics and dynamics because unique surface, which dominated by HOCO wells flanked an entrance channel bottleneck transition state leading to products. It was found that thermal rate coefficients are in reasonably good agreement with experimental data both low high pressure limits. Excitation OH vibration shown enhance reactivity, due apparently promoting effect over between intermediate product. On other hand, neither vibrational excitation nor rotational either or has significant experiment. However, discrepancies have been the...

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