Dresden 2011 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 38: Poster: Colloids and Complex Liquids

CPP 38.34: Poster

Wednesday, March 16, 2011, 17:00–19:00, P2

The Role of Charge Polarization in the Vibrational Dynamics of Ionic Liquids — •Mahdi Taghikhani and Oliver Kühn — Universität Rostock, Institut für Physik, Universitätsplatz 3, D-18051 Rostock

Different theoretical methods for describing the dynamics of the CH-stretching vibrations in imidazolium based ionic liquids ([C2min][NTf2]) are compared. This includes a description in terms of a classical molecular dynamics force field as well as hybrid quantum mechanics/molecular mechanics (QM/MM) approaches with a systematic variation of the partitioning into the QM and the MM parts. Special emphasis is put on the effect of charge polarization on the CH-stretching vibration which is part of a hydrogen bond linking two ions. Equipped with this information a strategy for efficient calculation of linear and nonlinear optical response functions is outlined which is based on the concept of transition frequency correlation functions.