𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Proton transfers in hydrogen-bonded systems. 2. Electron correlation effects in diamminehydrogen(1+)

✍ Scribed by Scheiner, Steve; Harding, Lawrence B.

Book ID
127323897
Publisher
American Chemical Society
Year
1981
Tongue
English
Weight
692 KB
Volume
103
Category
Article
ISSN
0002-7863

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Proton transfers in hydrogen bonded syst
Proton transfers in hydrogen bonded systems. Electron correlation effects in (H3NHOH2)+
✍ Steve Scheiner; Lawrence B. Harding πŸ“‚ Article πŸ“… 1981 πŸ› Elsevier Science 🌐 English βš– 311 KB

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 t

Absolute Rate Calculations: Atom and Pro
Absolute Rate Calculations: Atom and Proton Transfers in Hydrogen-Bonded Systems
✍ MΓ³nica Barroso; Luis G. Arnaut; SebastiΓ£o J. Formosinho πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 159 KB πŸ‘ 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