Hamburg 2009 – scientific programme

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MO: Fachverband Molekülphysik

MO 17: Stossprozesse, Energietransfer 2

MO 17.3: Talk

Wednesday, March 4, 2009, 17:00–17:15, VMP 6 HS-G

Quantum dynamics of the nucleophilic substitution in methyliodine — •Markus Kowalewski and Regina de Vivie-Riedle — Department Chemie und Biochemie, Ludwigs-Maximilians Universität München

We investigate the gas phase dynamics of the anion-molecule nucleophilic substitution reaction of chloride and methyliodine [1]. Our theoretical methods based on quantum chemical ab intio calculations involve selected degrees freedom which are treated with wave function methods in the Schrödinger picture.

The low energy reactions dynamics show the formation of a weakly bound anion-dipole complex. Moreover the calculations clarify the role of spectator modes which have a significant contribution to the effective barrier in the gas phase substitution reaction. With a different set of coordinates we gain insight into more unusual reaction pathways.

[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).