Affiliation:
1. Laboratoire de Physique et Chimie Théoriques UMR CNRS 7019 University of Lorraine, CNRS BP 70239 54506 Vandoeuvre-lès-Nancy France
Abstract
AbstractIn this perspective, we briefly present the historical context in which, fifty years ago, dielectric continuum models were developed to incorporate solvent effects into quantum mechanical calculations. Since the first self‐consistent‐field equations including the solvent electrostatic potential (or reaction field) were reported in 1973, continuum models have become extremely popular in the computational chemistry community and are routinely used in a very wide range of applications.
Subject
Physical and Theoretical Chemistry,Atomic and Molecular Physics, and Optics
Reference35 articles.
1. Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals
2. C. Reichardt Solvents and Solvent Effects in Organic Chemistry (Third Edition) Wiley-VCH Verlag GmbH & Co. KGaA Weinheim 2003.
3. P. Granger in University of Nancy unpublished results Vol. (Ed. Eds.: Editor) City 1972.
4. The microwave spectrum of one N-gauche rotamer of allylamine