Reactivity studies require the detailed knowledge of the potential energy surface of a reactive molecular system, which may be explored in terms of its stationary points, by molecular dynamics, or Monte Carlo approaches. We have proposed Haptic Quantum Chemistry [1] for the tactile experience of reaction paths that allows one (i) to identify viable reaction paths, (ii) to refine them afterwards with standard quantum chemical approaches, and (iii) to acquire a new kind of chemical intuition. The basic idea and our technical realization are discussed. The direct approach is compared to the one which employs an automatic fitting procedure for the generation of the surface. For the latter variant, we presented a new method [2] employing Interpolating Moving Least Squares fits of different order.[1] K. H. Marti, M. Reiher, J. Comput. Chem., 30 (2009), 2010-2020.[2] M. P. Haag, K. H. Marti, M. Reiher, ChemPhysChem, 12 (2011), 3204-3213.

Haptic quantum chemistry

244th National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.