Collins, Michael A.; Radom, Leo
Classical simulations of the reactions of HF and H₂O with HOC⁺ have been carried out on interpolatedab initiopotential energy surfaces. Rearrangement (X+HOC⁺→OCH⁺+X), abstraction (X+HOC⁺→XH⁺+OC), (X=HF or H₂O), exchange (e.g., DY+HOC⁺→HY+DOC⁺), and exchange-rearrangement (e.g., DY+HOC⁺→OCD⁺+YH) (Y=F or HO or DO) reactions are observed. However, the abstraction reaction is dominant for both the HF+HOC⁺ and H₂O+HOC⁺ systems.
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.