Accurate ab initio calculations on the reaction of HCO with NO

Abstract

The reaction mechanism between CHO and NO was studied by using the MP2/6-311++G** and the high-level Quadratic CI QCISD/6-311++G** single-point levels. The geometries of reactants, transition states, intermediates and products were optimized and verified by frequency analysis. The result show that the reaction is multi-channel. It may proceed on singlet and triplet potential energy surface (PES). In view of energies, the channel of forming the products CO+HNO is more favorable.