Proton and electron transfer in hydrogen-bonded systems
โ Scribed by Jacek Waluk
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 397 KB
- Volume
- 64
- Category
- Article
- ISSN
- 0167-7322
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The energetlcs of proton transfer between the N and 0 atoms of (H$WOH& are calculated via ab mltlo molecular orbttal methods A smgle-well potentgal IS obtamed at the equhbnum mternrolecuiar separation ~nch.~s~on of electron corcehtxon via the POL CI techmque produces a Iess steep potent&. rc lucmg t
The structures, interaction energies and proton transfer features of two water complexes, namely H402 and H50$, have been determined using density functionals, which incorporate gradient corrections and some Hartree-Fock exchange. The method is validated by comparison with the available experimental
## Abstract __We calculate energy barriers of atomโ and protonโtransfer reactions in hydrogenโbonded complexes in the gas phase. Our calculations do not involve adjustable parameters and are based on bondโdissociation energies, ionization potentials, electron affinities, bond lengths, and vibration