Ab initio study of inner-sphere reorganization energy for diatomic molecules in gas-phase electron transfer processes
โ Scribed by Yuxiang Bu; Yuhua Zhang
- Book ID
- 113258873
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 651 KB
- Volume
- 342
- Category
- Article
- ISSN
- 0166-1280
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๐ SIMILAR VOLUMES
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,,)
Two theoretical models, a reorganization model and an activation model, are presented for accurately determining the energy barrier of the type ลฝ . 2qr3q M H O of the transition-metal complexes in the electron-transfer process. Ab initio 2 6 ลฝ . 2qr3q calculations are carried out at UMP2r6-311G leve