期刊
JOURNAL OF CHEMICAL PHYSICS
卷 118, 期 14, 页码 6222-6229出版社
AMER INST PHYSICS
DOI: 10.1063/1.1559480
关键词
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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. (C) 2003 American Institute of Physics.
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