Quantendynamik photochemischer Reaktionen, die über konische Überschneidungen ablaufen

• Antragstellerinnen / Antragsteller: Professorin Dr. Leticia González; Professor Dr. Jörn Manz
• Mitantragsteller: Professor Dr. Omar Deeb; Professor Dr. Yehuda Haas; Professor Dr. Shmuel Zilberg
• Fachliche Zuordnung: Theoretische Chemie: Elektronenstruktur, Dynamik, Simulation
• Förderung: Förderung von 2005 bis 2015
• Projektkennung: Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 13062693

The goal of this project is to predict, analyze and propose laser pulses for the control of photochemical reactions which proceed via conical intersections, by means of a combination of three quantum methods, corresponding to the expertises from the groups in Jerusalem, Al-Quds, and Berlin. Specifically, these include (1) the phase-localization of conical intersections (PLCI) and the analysis of their topologies in polyatomic molecules (Hebrew University of Jerusalem), (2) state-of-the-art quantum chemical (QC) calculations of the relevant potential energy surfaces and couplings (Al-Quds University), and (3) quantum dynamical (QD) propagation of nuclear wavepackets and the design of laser pulses for the control of reaction dynamics via conical intersections (Freie Universität Berlin). With this combined PCLI-QCQD approach we will determine models in reduced dimensionality in order to predict the outcome of photochemical reactions in the gas phase, and, at a later stage, also in condensed phase, and propose mechanisms for their manipulation e.g. in order to design molecular devices such as switches, rotors or propellers. The effects of additional external parameters like the environment or temperature shall also be considered.

• DFG-Verfahren: Sachbeihilfen
• Internationaler Bezug: Israel, Österreich, Palästina
• Beteiligte Person: Privatdozentin Monika Leibscher, Ph.D.