Reorganization free energies and quantum corrections for a model electron self-exchange reaction: comparison of polarizable and non-polarizable solvent models

A microscopic model for the calculation

A microscopic model for the calculation of solvent effects on molecular electronic spectra. Transition energy shifts and polarizabilities of excited states of benzene

✍ Marie Jose Mantione; Jean Pierre Daudey 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 593 KB

A new microscopic model for the quantitative interpretation of solvent effects on molecular eiectrooic spectxa is proposed. The interaction ener& is caicuIated between the solute molecule and a camplet. shell of surrounding solvent nolecutes. The equilibrium configuration is obtained by a procedur