Variational transition state theory calculations of tunneling effects on concerted hydrogen motion in water clusters and formaldehyde/water clusters
Description:
The direct participation of water molecules in aqueous phase reaction processes has been postulated to occur via both single-step mechanisms as well as concerted hydrogen atom or proton shifts. In the present work, simple prototypes of concerted hydrogen atom transfer processes are examined for small hydrogen-bonded water clusters -- cyclic trimers and tetramers -- and hydrogen-bonded clusters of formaldehyde with one and two water molecules. Rate constants for the rearrangement processes are c…
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Date:
August 1, 1990
Creator:
Garrett, B.C. (Pacific Northwest Lab., Richland, WA (USA)) & Melius, C.F. (Sandia National Labs., Livermore, CA (USA))
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