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Keywords:

Science & Technology, Physical Sciences, Chemistry, Multidisciplinary, Chemistry, 03 Chemical Sciences, General Chemistry, 34 Chemical sciences, 40 Engineering

Abstract:

The activation energy of CO2 toward hydration has been calculated as 15.5 kcal/mol by ab initio SCF calculations using the split-valence 3-21G basis set, which is in good agreement with the experimental value. A quite stable six-membered cyclic complex of CO2 and the water dimer has been obtained by the calculation. The preferred hydration reaction is found to be that with the water dimer, the reaction with the water monomer being far less favored. The catalytic effect of the second water molecule in the hydration process has been discussed. © 1984, American Chemical Society. All rights reserved.