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Proton transfers in hydrogen bonded systems. Electron correlation effects in (H3NHOH2)+

✍ Scribed by Steve Scheiner; Lawrence B. Harding

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
311 KB
Volume
79
Category
Article
ISSN
0009-2614

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✦ Synopsis

The energetlcs of proton transfer between the N and 0 atoms of (H$WOH& are calculated via ab mltlo molecular orbttal methods A smgle-well potentgal IS obtamed at the equhbnum mternrolecuiar separation ~nch.~s~on of electron corcehtxon via the POL CI techmque produces a Iess steep potent&. rc lucmg the ener=y bxrxer to proton transfer at greater NO distances

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Absolute Rate Calculations: Atom and Pro
Absolute Rate Calculations: Atom and Proton Transfers in Hydrogen-Bonded Systems
✍ Mónica Barroso; Luis G. Arnaut; Sebastião J. Formosinho 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 159 KB 👁 2 views

## Abstract __We calculate energy barriers of atom‐ and proton‐transfer reactions in hydrogen‐bonded complexes in the gas phase. Our calculations do not involve adjustable parameters and are based on bond‐dissociation energies, ionization potentials, electron affinities, bond lengths, and vibration