Quantum dynamics of photochemical reactions via conical intersections

• Applicants: Professorin Dr. Leticia González; Professor Dr. Jörn Manz
• Co-Applicants: Professor Dr. Omar Deeb; Professor Dr. Yehuda Haas; Professor Dr. Shmuel Zilberg
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2005 to 2015
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 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 Programme: Research Grants
• International Connection: Austria, Israel, Palestine
• Participating Person: Privatdozentin Monika Leibscher, Ph.D.