Photoelectron Circular Dichroism (PECD) measures the difference in photoelectron probability from left and right handed, circularly polarized light. PECD is a novel spectroscopic method with a high sensitivity to the configuration of atoms in chiral molecules. In this work, PECD is calculated for several small molecules with real-space, real-time Density Functional Theory and the Volkov basis. Real-time DFT simulations can describe non-equilibrium electron dynamics caused by strong electromagnetic fields and can give the ionization dynamics needed to calculate PECD. In addition the Volkov states, being an analytic solution to a particle in an electromagnetic field, are used to greatly expand the simulation box and reduce the computational time. The effect of the grid size and the size of the Volkov region on the simulated PECD spectrum are investigated. The PECD for several small molecules including methyloxirane, fenchone, and norcamphor are calculated and compared to experiment. Some similarities between the calculated and the experimental PECD can be seen but good agreement is not yet achieved.

Photoelectron circular dichroism calculated with time-dependent density functional theory and the Volkov basis

ACS Spring Meeting 2021

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