Molecular-frame differential photoelectron circular dichroism of O 1s-photoelectrons of trifluoromethyloxirane

Nalin, Giammarco; Novikovskiy, N. M.; Fehre, K.; Anders, Nils; Trabert, D.; Grundmann, Sven; Kircher, Max; Khan, Arnab; Tomar, Raghu; Hofmann, M.; Waitz, M.; Vela-Peréz, Isabel; Kastirke, Gregor; Siebert, Juliane; Tsitsonis, D.; Küstner-Wetekam, Catmarna; Marder, Lutz; Viehmann, J.; Trinter, Florian; Fukuzawa, H.; Ueda, Kiyoshi; Williams, Joshua; Knie, André; Dørner, R.; Schoeffler, M.; Jahnke, T.; Demekhin, Ph. V.

doi:10.1103/physrevresearch.5.013021

Phys. Rev. Research

2023

DOI: 10.1103/physrevresearch.5.013021

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Molecular-frame differential photoelectron circular dichroism of O 1s-photoelectrons of trifluoromethyloxirane

Giammarco Nalin¹,

N. M. Novikovskiy²,

K. Fehre³

et al.

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2024

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Optimal photoelectron circular dichroism of a model chiral system

von Rudorff,

Artemyev,

Lagutin

et al. 2024

The Journal of Chemical Physics

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We optimize the internuclear geometry and electronic structure of a model chiral system to achieve a maximal photoelectron circular dichroism (PECD) in its one-photon ionization by circularly polarized light. The electronic structure calculations are performed by the single center method, while the optimization is done using quantum alchemy employing a Taylor series expansion. Thereby, the effect of bond lengths and uncompensated charge distributions on the chiral response of the model is investigated theoretically in some detail. It is demonstrated that manipulating a chiral asymmetry of the ionic potential may enhance the dichroic parameter (i.e., the PECD) of the randomly oriented model system well beyond β1 = 25%. Furthermore, we demonstrate that quantum alchemy is applicable to PECD despite the unusually strong coupling of spatial and electronic degrees of freedom and discuss the relative impact of the individual degrees of freedom in this model system. We define the necessary conditions for the computational design of PECD for real (non-model) chiral molecules using our approach.

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Optimal photoelectron circular dichroism of a model chiral system

von Rudorff,

Artemyev,

Lagutin

et al. 2024

The Journal of Chemical Physics

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show abstract

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Molecular-frame differential photoelectron circular dichroism of O 1s-photoelectrons of trifluoromethyloxirane

Cited by 1 publication

References 28 publications

Optimal photoelectron circular dichroism of a model chiral system

Optimal photoelectron circular dichroism of a model chiral system

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