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Keywords:

  • haptic device;
  • quantum chemistry;
  • potential energy surfaces;
  • minimum energy path;
  • surface interpolation

Abstract

We present an implementation designed to physically experience quantum mechanical forces between reactants in chemical reactions. This allows one to screen the profile of potential energy surfaces for the study of reaction mechanisms. For this, we have developed a interface between the user and a virtual laboratory by means of a force-feedback haptic device. Potential energy surfaces of chemical reactions can be explored efficiently by rendering in the haptic device the gradients calculated with first-principles methods. The underlying potential energy surface is accurately fitted on the fly by the interpolating moving least-squares (IMLS) scheme to a grid of quantum chemical electronic energies (and geometric gradients). In addition, we introduce a new IMLS-based method to locate minimum-energy paths between two points on a potential energy surface. © 2009 Wiley Periodicals, Inc. J Comput Chem 2009