Dresden 2011 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 5: Collisions, Energy Transfer
MO 5.4: Vortrag
Montag, 14. März 2011, 15:15–15:30, MER 02
Quantum dynamical investigations of the gas phase SN2 reaction: Cl− + CH3I — •Markus Kowalewski, Regina Bleichner, and Regina de Vivie-Riedle — Department Chemie, Ludwigs-Maximilians Universität München
The class of SN2 reactions is a fundamental reaction mechanism in chemistry. While its behavior in solution in thermal equilibrium is well understood, the reaction in gas phase is still subject of complex many-body physics with open questions. The experimental studies on the gas phase dynamics of the anion-molecule nucleophilic substitution reaction of chloride and methyl iodine [1] led to interesting results. With our theoretical investigations we want to gain more insight into some outstanding questions.
Our theoretical methods based on quantum chemical ab initio calculations involve selected reactive coordinates which are treated with wave function methods in the Schrödinger picture. We can identify a minimal set of two reactive coordinates which are sufficient to qualitatively reproduce the import features of the dynamics. Within this system we can understand the suppressed reactivity of the reaction partners at low collisional energies and investigate the energy redistribution in the molecule. Moreover these results are compared to an enhanced model which additionally includes a spectator mode.
[1] J. Mikosch, S. Trippel, C. Eichhorn, R. Otto, U. Lourderaj, J. X. Zhang, W. L. Hase, M. Weidemüller, R. Wester, Science 319, 183 (2008).