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Theoretical Chemistry Accounts

, Volume 107, Issue 2, pp 80–89 | Cite as

Comparison of solvent reaction field representations

  • Daniel M. Chipman
Regular article

Abstract.

 Alternative ways are examined for representing a reaction field to treat the important effects of long-range electrostatic interaction with a solvent in electronic structure calculations on the properties of a solute. Several extant boundary element methods for approximate representation of the solvent reaction field in terms of surface charge distributions are considered, and analogous new methods for approximate representation in terms of surface dipole distributions are introduced. Illustrative computational results are presented on representative small neutral and ionic solutes to evaluate the relative accuracy of various methods.

Key words: Solvent effects – Reaction field – Boundary element methods – Surface charge distributions – Surface dipole distributions 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2002

Authors and Affiliations

  • Daniel M. Chipman
    • 1
  1. 1.Radiation Laboratory, University of Notre Dame, Notre Dame, IN 46556, USA e-mail: chipman.1@nd.eduUS

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