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Solvent Effects in Quantum Chemistry

  • Gerald Monard
  • Jean-Louis Rivail
Reference work entry

Abstract

The properties of a molecule may change quite substantially when passing from the isolated state to a solution, and computational chemistry requires the possibility of taking into account the effects of a solvent on molecular properties. These changes are mainly due to long range interactions, and electrostatics involving a large number of solvent molecules play the major role in the phenomenon and free energy changes have to be evaluated. Statistical calculations by means of usual Monte Carlo or molecular dynamics coupled with a full quantum chemical description of a sample representative of the solution is still out of reach for standard molecular modeling computations nowadays. Nevertheless, several simplified approaches are available to evaluate the free energy changes which appear when an isolated molecule, as described by standard quantum computations, undergoes the influence of a solvent and to predict the changes in the molecular properties which are the consequences of solvation. In this chapter, we develop the principles of the most usual methods that a computational chemist can find in standard codes or can implement more or less easily to approach the solvent effects in quantum chemistry investigations.

Keywords

Dielectric Permittivity Solvent Molecule Pair Correlation Function Multipole Expansion Electrostatic Contribution 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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© Springer International Publishing Switzerland 2017

Authors and Affiliations

  1. 1.Theoretical Chemistry and Biochemistry Group SRSMCNancy-University CNRS Boulevard des AiguillettesVandoeuvre-les-NancyFrance

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