𝔖 Bobbio Scriptorium
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Monte Carlo study of ethanolamine—formic acid hydration. Effect of proton transfer

✍ Scribed by B. Borštnik; D. Janežič; D. Hadži


Book ID
119116536
Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
732 KB
Volume
138
Category
Article
ISSN
0166-1280

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The mechanism of the double proton transfer in formic acid dimer has been studied by the CNDO/2 .method in a quasi-dynamic way taking into account some zero-point vibrational deformations of the heavy atom skeleton. Substantial lowering of the potential barrier for the coupled motion of two protons