The ab initio calculation of inner sphere reorganization energies of inorganic redox couples
โ Scribed by Eberson, Lennart; Gonzalez-Luque, Remedios; Lorentzon, Johan; Merchan, Manuela; Roos, Bjoern O.
- Book ID
- 121219288
- Publisher
- American Chemical Society
- Year
- 1993
- Tongue
- English
- Weight
- 612 KB
- Volume
- 115
- Category
- Article
- ISSN
- 0002-7863
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๐ SIMILAR VOLUMES
On the basis of the basic feature of the electron transfer reactions, a new theoretical scheme and application of a nonempirical ab initio method in computing the inner-sphere ลฝ . reorganization energies RE of hydrated ions in electron transfer processes in solution ลฝ . are presented at valence STO
Two new models, and application of the ab initio MO method, for computing the inner-sphere reorganization energy (RE) of the hydrated ions participating in electron transfer reactions in solution and at electrodes are presented. The inner-sphere RE was calculated for the low-lying state ( ST0/6A,,)