Electron-Correlation Effects in the Photoelectron Circular Dichroism of Methyloxirane

Photoelectron circular dichroism (PECD) is a highly sensitive probe of molecular chirality in photoionization [1]. In this work, we investigate the role of electron-correlation effects in the PECD of the chiral molecule methyloxirane (C₃H₆O). We obtain the required bound and continuum electronic states using the ab initio R-matrix method and subsequently employ them within a time-dependent perturbation theory framework to compute the photoionization dynamics [2,3]. To systematically assess the impact of electron-correlation, we compare PECD profiles computed using the Static-Exchange (SE), Static-Exchange-Polarization (SEP), and comprehensive Close-Coupling (CC) scattering models. Our results elucidate the sensitivity of dichroic parameters to electron-correlation and establish a robust theoretical framework for modeling chiral photoionization in polyatomic systems.

 

 

[1]. R. Esteban Goetz, Alexander Blech, Corbin Allison, Christiane P. Koch, and Loren Greenman, Continuum-electron interferometry for enhancement of photoelectron circular dichroism and measurement of bound, free, and mixed contributions to chiral response,

Phys. Rev. Res. 7, L032036 (2025).

[2]. R. Esteban Goetz, C. P. Koch, and L. Greenman, Quantum Control of Photoelectron Circular Dichroism, Phys. Rev. Lett. 122, 013204 (2019).

[3]. Mašín, Z., Benda, J., Gorfinkiel, J. D., Harvey, A. G., & Tennyson, J., 249, 107092 (2020).