A theoretical study of the potential energy surface for the reaction OH+CO→H+CO2
作者： Hua-Gen Yu , James T Muckerman , Trevor J Sears
DOI: 10.1016/S0009-2614(01)01238-6
关键词: Thermodynamics 、 Ab initio 、 Adiabatic process 、 Dissociation (chemistry) 、 Computational chemistry 、 Bond length 、 Ab initio quantum chemistry methods 、 Chemistry 、 Potential energy surface 、 Molecular geometry 、 Basis set
摘要: Abstract Stationary points on the OH+CO→H+CO2 potential energy surface are calculated using an extrapolated full coupled-cluster/complete basis set (FCC/CBS) method. The trans-HOCO intermediate is found to lie 30.10 kcal/mole below OH + CO dissociation limit. For forward reaction, vibrationally adiabatic ground-state barrier height predicted be 1.03 kcal/mole. Finally, a many-body expansion for HOCO obtained by fitting new ab initio results.
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