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- W2034247145 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." @default.
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- W2034247145 date "2005-07-01" @default.
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- W2034247145 title "Accurate ab initio calculations on the reaction of HCO with NO" @default.
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- W2034247145 doi "https://doi.org/10.1016/j.theochem.2005.03.030" @default.
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