Abstract
We have undertaken a comprehensive study of the NH 3+N 2O 3 reaction in gas phase. Total energies of reactants, intermediates, transition states, and products have been calculated at CBS-QB3 level of theory. The corresponding BSSE analysis were performed at the highest level of theory, i.e. MP2 using the complete basis set (CBS) extrapolation at CBS-QB3 optimized geometries. A detailed mechanism was proposed for 2NH 3−N 2O 3→2N 2−3H 2O with Δ r H=−170.08 kcal/mol N 2.
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