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

✍ Scribed by Marie Jose Mantione; Jean Pierre Daudey

• Publisher: Elsevier Science
• Year: 1970
• Tongue: English
• Weight: 593 KB
• Volume: 6
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(70)80141-5

✦ Synopsis

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 procedure oE minimization of the t&at intermolecular energy.