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Ab Initio Study of Proton Transfer between Protonated Formohydroxamic Acid and Water Molecules

✍ Scribed by Yen, Szu-Jen; Lin, Ching-Yeh; Ho, Jia-Jen

Book ID
120492225
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
194 KB
Volume
104
Category
Article
ISSN
1089-5639

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Ab initio study of proton transfer betwe
Ab initio study of proton transfer between methylnitroamine and trimethylamine
✍ Y. Bouteiller; S. Sadi; Z. Latajka; H. Ratajczak πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 546 KB

Proton transfer in the methylnitroatnine-trimethylamine complex has been studied by ab initio methods at the SCF and electron correlation (MP2) levels. At the SCF level there is a double well corresponding to the molecular and to the ionic complex. The double well disappears at the electron correlat