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Christian Brand, J. Küpper, W. L. Meerts, D. Pratt, Jörg Tatchen, M

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Presentation on theme: "Christian Brand, J. Küpper, W. L. Meerts, D. Pratt, Jörg Tatchen, M"— Presentation transcript:

1 The Conical Intersections between 1Lb and 1La States in Tryptamine and Indole
Christian Brand, J. Küpper, W. L. Meerts, D. Pratt, Jörg Tatchen, M. Schmitt Heinrich Heine University Duesseldorf 64th international symposium on molecular spectroscopy June 24th, Columbus, Ohio

2 Motivation Often a conical inter- section between a bound
and a repulsive state 2 bound states in close vicinity: 1La and 1Lb

3 Motivation Theoretical prediction of the nature of the electronic states in the absorption spectrum Determine the geometries of all electronic states Localize conical intersections on the excited state potential energy surfaces

4 Systems Tryptamine Indole

5 Computational methods
CASSCF optimization of CI structure DFT/MRCI calculation of energies of minima and CI vibrational levels in electronic states

6 Indole

7 Spectroscopical consequences
Indole

8 Indole Vibronic Coupling
La Herzberg-Teller-Coupling v2‘ v1‘ Lb S0 Calculated via DFT/MRCI

9

10 Tryptamine

11 Franck-Condon approach
Franck-Condon Simulation for Tryptamine Franck-Condon approach

12 Franck-Condon Herzberg-Teller
new bands

13 telling us … Additional strong coupling to the 1La
New model including long- and short-range coupling to vibrational states of 1La (non-adiabatic) Difference to indole: Very low lying conical intersection 1La minimum Higher density of states

14 Something to remember Both indole and tryptamine show large HT coupling of the Lb to the La state Indole has a much higher lying CI than tryptamine and shows a regular weakly perturbed absorption spectrum HT coupling calculated via perturbation theory with numerical TDM gradients works well for indole Additional non-adiabatic coupling of tryptamine Lb to the La

15 Thanks to Michael Schmitt Karl Kleinermanns Duesseldorf Marcel Boehm
Chau Vu Jochen Küpper Berlin Leo W. Meerts Nijmegen Ivo Kalkman Michael Nix Bristol David Pratt Pittsburgh Timothy S. Zwier Perdue DFG

16 and you for your kind attention
Thanks to and you for your kind attention

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