The Discrete Reaction Field approach for calculating solvent effects

Piet Th Van Duijnen, Marcel Swart, Lasse Jensen

Research output: Chapter in Book/Report/Conference proceedingChapter

12 Scopus citations

Abstract

We present here the discrete reaction field (DRF) approach, which is an accurate and efficient model for studying solvent effects on spectra, chemical reactions, solute properties, etc. The DRF approach uses a polarizable force field, which is (apart from the short-range repulsion) based entirely on second-order perturbation theory, and therefore ensures the correct analytical form of model potentials. The individual interaction components are modeled independently from each other, in a rigorous and straightforward way. The required force field parameters result as much as possible from quantum-chemical calculations and on monomer properties, thereby avoiding undesired fitting of these parameters to empirical data. Because the physical description is correct and consistent, the method allows for arbitrary division of a system into different subsystems, which may be described either on the quantum-mechanical (QM) or the molecular mechanics (MM) level, without significant loss of accuracy. This allows for performing fully MM molecular simulations (Monte Carlo, molecular dynamics), which can subsequently be followed by performing QM/MM calculations on a selected number of representative snapshots from these simulations. These QM/MM calculations then give directly the solvent effects on emission or absorption spectra, molecular properties, organic reactions, etc.

Original languageEnglish (US)
Title of host publicationChallenges and Advances in Computational Chemistry and Physics
PublisherSpringer
Pages39-102
Number of pages64
DOIs
StatePublished - Jan 1 2008

Publication series

NameChallenges and Advances in Computational Chemistry and Physics
Volume6
ISSN (Print)2542-4491
ISSN (Electronic)2542-4483

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Chemistry (miscellaneous)
  • Physics and Astronomy (miscellaneous)

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  • Cite this

    Van Duijnen, P. T., Swart, M., & Jensen, L. (2008). The Discrete Reaction Field approach for calculating solvent effects. In Challenges and Advances in Computational Chemistry and Physics (pp. 39-102). (Challenges and Advances in Computational Chemistry and Physics; Vol. 6). Springer. https://doi.org/10.1007/978-1-4020-8270-2_3