Mainz 2017 – scientific programme

Parts | Days | Selection | Search | Updates | Downloads | Help

MO: Fachverband Molekülphysik

MO 14: Theory of Coupled Systems

MO 14.3: Talk

Thursday, March 9, 2017, 11:30–11:45, N 25

Towards a mobile solvent environment in quantum control optimizations — •Daniel Keefer and Regina de Vivie-Riedle — Department Chemie, LMU München

Recently, we introduced an approach to explicitly include solvent molecules in quantum control optimizations 1. The explicit environment was identified to have a significant influence on the relevant molecular properties. In a first approximation, movement of the solvent molecules was not considered during the quantum dynamical treatment of the reactant and the optimization of controlling laser pulses.

In our present study, we adress this issue and extend our approach towards a fluctuating environment. The methodical techniques to achieve this will be presented, and the impact of mobile solvent molecules will be discussed on a molecular, synthetically relevant example.

1D. Keefer et al., J. Phys. B 48 (2015), 234003.