Proton-transport catalysis, proton abstraction, and proton exchange in HF+HOC+ and H2O+HOC+ and analogous deuterated reactions | Zendy

Michael A. Collins | Zendy; Leo Radom | Zendy

Open Access

Proton-transport catalysis, proton abstraction, and proton exchange in HF+HOC+ and H2O+HOC+ and analogous deuterated reactions

Author(s) -

Michael A. Collins,

Leo Radom

Publication year - 2003

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.1559480

Subject(s) - post hoc analysis , chemistry , abstraction , post hoc , wireless ad hoc network , ab initio , proton , deuterium , computational chemistry , computer science , atomic physics , physics , mathematics , organic chemistry , nuclear physics , medicine , telecommunications , philosophy , statistics , dentistry , epistemology , wireless

Classical simulations of the reactions of HF and H2O with HOC+ have been carried out on interpolated ab initio potential 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.

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