Theoretical studies on the reactions of formaldehyde with OH and OH−

The titled reactions are theoretically studied at MP4 (SDTQ) level with 6-311++G(3df,3pd) basis set. All the possible reaction channels are considered for the first time. The most favorable reaction path in H2CO + OH is the channel of producing H2O, which is exothermic by −32.02 kcal/mol, in well agreement with reported experimental result. For H2CO + OH−, the most favorable reaction channel is for H2 molecule formation through several paths. The reaction channels for producing H2 molecule in the titled systems are proposed for the first time. H atom formation in H2CO + OH and hydrogen symmetric transition in H2CO + OH− is also evaluated at higher theory level than literatures.