Journal of molecular structure. Theochem, 2007-10, Vol.819 (1), p.32-40
2007
Volltextzugriff (PDF)
Details
- Autor(en) / Beteiligte
- Titel
- Solvent reorganization energy of electron transfer by a modified ellipsoidal cavity model
- Ist Teil von
- Journal of molecular structure. Theochem, 2007-10, Vol.819 (1), p.32-40
- Ort / Verlag
- Elsevier B.V
- Erscheinungsjahr
- 2007
- Quelle
- Alma/SFX Local Collection
- Beschreibungen/Notizen
- Based on the basic postulation of nonequilibrium solvation, we present in detail the formulations for the solvation energy and the solvent reorganization energy approximated by a revolvable ellipsoidal cavity. Applying modified formulations deduced here, we investigated the solvent reorganization energies of the complex [(Ru(NH 3) 5) 2b] 5+ in various types of solvent. Through comparison, it was found that our computational results are quite close to the observed values if the volume of the simulated cavity is of the same scale as the molecular volume.
- Sprache
- Englisch
- Identifikatoren
- ISSN: 0166-1280eISSN: 1872-7999DOI: 10.1016/j.theochem.2007.05.031Titel-ID: cdi_crossref_primary_10_1016_j_theochem_2007_05_031
- Format
- –
- Schlagworte
- Electron transfer, Ellipsoidal cavity, Poisson equations, Solvent reorganization energy