Quantum chemical calculations at QCISD and CCSD(T) levels of theory have been performed to investigate the effect of NH and HCOH on the reaction between OH and HCl. Potential energy profiles indicate that both NH and HCOH catalyzed reactions could proceed through two different channels, namely, single and double hydrogen atom transfer. Theoretically calculated rate constants for both the catalysts show that both NH and HCOH catalyzed channels prefer a single hydrogen atom transfer path. Besides, both NH and HCOH catalyzed paths have higher rate constant values as compared to that of the water catalyzed path.
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