Photoelectron spectra for REMPI processes in (chiral) molecules
Chirality (the distinction of left and right mirror images) is one of the fascinating aspects of biology, since enzymes possess a 100% selectivity with respect to the stereochemistry of molecules. While the left-handed version of some molecule may be a very powerful pain reliever, its right-handed counterpart may be fully ignored by the human body, or, even worse, it may have fatal consequences.
Therefore, analytical tools for a very efficient and sensitive detection of the absolute configuration of a molecule is of great practical importance.
Some years ago the research group of Th. Baumert (Hassel, Germany) reported an asymmetry in the photoelectron angular distributions between two enantiomers of camphor as well as fenchone in (2+1) resonantly-enhanced multiphoton ionization. The similarity of the asymmetry may indicate some universal pattern which may pave a path to a sensitive detection tool for the absolute configuration of different enantiomers. In order to investigate this even further, it is of great interest to set up an approach that allows for the calculation of photoelectron angular distributions in resonant multiphoton ionization.
Within this STSM in Trieste a numerical approach for treating (2+1) resonantly enhanced multiphoton ionization, especially for extracting photoelectron spectra, was formulated and implemented. Two data sets for testing (hydrogen atom and the chiral molecule BrClFCH) were generated. During the STSM first tests for hydrogen atoms were performed by comparing the results with the ones of full solutions of the time-dependent Schroedinger equation. Furthermore, the STSM was used to clarify the strategy for extracting photoelectron distributions from the common Trieste/Berlin single-determinant time-dependent Schroedinger equation solver for arbitrary molecules and to prepare the resubmission of a joint publication.