In the last years solvation continuum models have been coupled with modern quantum chemical calculations; this has permitted a detailed description of the electronic structure of a huge variety of solvated species. The aim of this paper is to show that these improved versions of the con- tinuum theories are indeed able to qualitatively monitor the same picture of polar solvent dynamics as do molecular the- ories. The way towards an accurate and complete theory is still very long but it is important to show that this way exists and, at least partially, it has been already indicated. As an example of a possible strategy, some recent developments in the extension of the Polarizable Continuum Model (PCM) to time dependent solvation are presented and discussed.
Time dependent solvation: a new frontier for quantum mechanical continuum models
MENNUCCI, BENEDETTA
2006-01-01
Abstract
In the last years solvation continuum models have been coupled with modern quantum chemical calculations; this has permitted a detailed description of the electronic structure of a huge variety of solvated species. The aim of this paper is to show that these improved versions of the con- tinuum theories are indeed able to qualitatively monitor the same picture of polar solvent dynamics as do molecular the- ories. The way towards an accurate and complete theory is still very long but it is important to show that this way exists and, at least partially, it has been already indicated. As an example of a possible strategy, some recent developments in the extension of the Polarizable Continuum Model (PCM) to time dependent solvation are presented and discussed.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
