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MO: Fachverband Molekülphysik
MO 19: MO Poster 4
MO 19.2: Poster
Donnerstag, 12. März 2020, 17:00–19:00, Empore Lichthof
Impact of ab initio data in simulations of coherent control of bond making — •Archana Shukla1,3, Daniel M. Reich1,3, Wojciech Skomorowski1, Zohar Amitay2, Robert Moszyński4, Tatiana Korona4, and Christiane P. Koch1,3 — 1Theoretische Physik, Universität Kassel, Heinrich-Plett-Straße 40, 34132 Kassel, Germany — 2Schulich Faculty of Chemistry,Technion-Israel Institute of Technology, Haifa 32000, Israel — 3Theoretische Physik, Freie Universität Berlin, Arnimallee 14, 14195 Berlin, Germany — 4Faculty of Chemistry, University of Warsaw, L. Pasteura 1, 02093 Warszawa, Poland
Coherent control of photoassociation has been successfully achieved in hot magnesium atoms [L. Levin et al., Phys. Rev. Lett. 114, 233003 (2015)] using strong femtosecond laser pulses. The yield of photoassociated magnesium dimers is detected by measuring the UV emission. We study the emission signature of magnesium dimers by combining ab initio electronic structure and molecular quantum dynamics calculations [S. Amaran et al., J. Chem. Phys. 139, 164124 (2013)]. It is found numerically that the UV emission is highly sensitive to the ab initio. In particular we find that enhancement/suppression of the UV emission when using positively/negatively chirped pulses is heavily influenced by the polarisabilities of the excited electronic states which are insufficiently converged in our current ab initio data sets. We present new results for these polarisabilities obtained with the multireference configuration interaction method (MRCI), with which we hope to obtain a more accurate description of the photoassociation dynamics.