We present the full implementation of the integral equation formalism (IEF) we have recently formulated to treatsolventeffects. Themethodexploitsasinglecommonapproachfordielectricsofverydifferentnature: standard isotropic liquids, intrinsically anisotropic media like liquid crystals, and ionic solutions. We report here an analysis of its both formal and technical details as well as some numerical applications addressed to state the achieved generalization to all kinds of molecular solutes and to show the equally reliable performances intreatingsuchdifferentenvironmentalsystems. Inparticular,wereport,forisotropicliquids,dataofsolvation free energies and static (hyper)polarizabilities of various molecular solutes in water, for anisotropic dielectrics, a study of an SN2 reaction, and finally, for ionic solution, a study of some structural aspects of ion pairing.
|Autori:||MENNUCCI B; E. CANCES; J. TOMASI|
|Titolo:||Evaluation of Solvent Eects in Isotropic and Anisotropic Dielectrics, and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation and Numerical Applications|
|Anno del prodotto:||1997|
|Appare nelle tipologie:||1.1 Articolo in rivista|