Activation free energy for proton transfer in solution
โ Scribed by Daniel Laria; Giovanni Ciccotti; Mauro Ferrario; Raymond Kapral
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 849 KB
- Volume
- 180
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
## Abstract Free energy profiles for the proton transfer reactions in hydrogenโbonded complex of phenol with trimethylamine in methyl chloride solvent are studied with the reference interaction site model selfโconsistent field method. The reactions in both the electronic ground and excited states a
We consider models for proton transfer reactions in solution. We present the derivation of the different models and illustrate the problems involved with the different approaches. When determining the rate constants, we utilize the solvent response method using either Hartree-Fock or multiconfigurat
## Abstract In this article we use literature data on the titration of denatured ribonuclease to test the accuracy of protonโbinding distributions obtained using our recent approach employing moments. We find that using only the local slope of the titration curve at a small number of points (five,