화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.101, No.49, 10506-10517, 1997
Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic-Solutions with a Unified Integral-Equation Method - Theoretical Bases, Computational Implementation, and Numerical Applications
We present the full implementation of the integral equation formalism (IEF) we have recently formulated to treat solvent effects, The method exploits a single common approach for dielectrics of very different nature : 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 I;inds of molecular solutes and to show the equally reliable performances in treating such different environmental systems. In particular, we report, for isotropic liquids, data of solvation free energies and static (hyper)polarizabilities of various molecular solutes in water, for anisotropic dielectrics; a study of an S(N)2 reaction, and finally, for ionic solution, a study of same structural aspects of ion pairing.