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On the Development of Solvent Effect Models: Method Development and Initial Applications

  • John L. Burch
  • Krishnan S. Raghuveer
  • Ralph E. Christoffersen
Conference paper
Part of the The Jerusalem Symposia on Quantum Chemistry and Biochemistry book series (JSQC, volume 8)

Abstract

Initial application of a solvent effect model is presented, in which both microscopic and macroscopic effects are included. Formamide in a water solvent is described, using a single water molecule to estimate microscopic interactions. A ‘supermolecule’ of water and formamide is then examined using ab initio quantum mechanical techniques, with a Hamiltonian that also contains terms representing the supermolecule interaction with the bulk solvent. Effect of the solvent on various potential curves is assessed, and the adequacy of the model is discussed. In addition, a procedure designed to improve efficiency of exploration of geometric degrees of freedom when treating microscopic interactions is described, based upon minimization of the torque exerted upon each of the molecules.

Keywords

Solvent Effect Permanent Dipole Moment Bulk Effect Macroscopic Effect Point Charge Model 
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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Copyright information

© D. Reidel Publishing Company, Dordrecht-Holland 1976

Authors and Affiliations

  • John L. Burch
    • 1
  • Krishnan S. Raghuveer
    • 1
  • Ralph E. Christoffersen
    • 1
  1. 1.Dept. of ChemistryUniversity of KansasLawrenceUSA

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