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Author(s):   Yu, H.G.; Muckerman, J.T.; Francisco, J.S.
Title:   Direct ab initio dynamics study of the OH plus HOCO reaction
Journal:   J. Phys. Chem. A
Volume:   109
Page(s):   5230 - 5236
Year:   2005
Reference type:   Journal article
Squib:   2005YU/MUC5230-5236

Reaction:   HOCO + ·OHCO2 + H2O
Reaction order:   2
Temperature:   250 - 800 K
Rate expression:   no rate data available
Category:  Theory
Data type:   Transition state theory
Comments:   1) The rate coefficients fit the equation k(T)= (7.56805x10-12 + 1.58484x10-17T2) x exp(0.08943(kcalmol-1/RT) cm3 (molecule-s)-1. 2) The reaction was been examined using the coupled-cluster method to locate and optimize the critical points on the ground-state potential energy surface. The energetics are refined using the coupled-cluster method with basis set extrapolation to the complete basis set (CBS) limit.

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