Computer Simulation of Interactions in the NH3-CO2-H2O System

摘要

Computer simulation of interactions in the NH3-CO2-H2O system was performed using a quantum-chemical method B3LYP/6-31G(d,p) for the simulation of the possible routes of the reactions and the estimation of the energy parameters: interaction energy between molecules in complexes, activation energy of forward and reverse reactions, and the heat of the reaction. A new version of termolecular reaction mechanism is proposed and investigated. The probability of realization of various paths of interaction in the NH3-CO2-H2O system was shown to be determined by the temperature: at low temperatures the termolecular mechanism is more probable, while at the temperatures close to the standard conditions carbamate and bimolecular mechanisms are preferable.