| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5418597 | Journal of Molecular Structure: THEOCHEM | 2007 | 9 Pages |
Abstract
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(NH3)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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Jun Li, Ke-Xiang Fu, Xiang-Yuan Li,