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Symmetry and tunneling in proton transfer reactions. Proton exchange between methyloxonium ion and methyl alcohol, methyl alcohol and methoxide ion, hydronium ion and water, and water and hydroxyl ion

✍ Scribed by Busch, Jan H.; De la Vega, Jose R.


Book ID
120657090
Publisher
American Chemical Society
Year
1977
Tongue
English
Weight
972 KB
Volume
99
Category
Article
ISSN
0002-7863

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## Abstract An integrated Feynman path integral‐free energy perturbation and umbrella sampling (PI‐FEP/UM) method has been used to investigate the kinetic isotope effects (KIEs) in the proton transfer reaction between nitroethane and acetate ion in water. In the present study, both nuclear and elec