Theoretical Advances in Electron Molecular-ion Scattering, Method Benchmarking and Connecting Collisional and Photofragmentation Resonances
POSTER
Abstract
Electron scattering off of molecular ions is an important and complicated topic for plasma chemistry studies, especially when talking about plasma neutralization which is dominated by dissociative recombination both in astrochemical (interstellar medium) and plasma reactor (fusion edge plasma) scenarios.
In the past few years we've seen a substantial evolution in the theoretical methodology describing these processes.
We present here mainly the methodological improvements of the energy dependent frame transformation (EDFT) method [1, 2] which can now handle the branching ratios of individual dissociation channels as well as rotational degrees of freedom (neglected in most previous EDFT studies). We show several benchmarks, using a simplified model of Hydrogen and comparing with both more "brute force" solutions [3] and other contemporary frame transformation methods such as the step-wise multichannel quantum defect theory [4].
We also show our latest developments [5] coupling the scattering to photofragmentation and how the resonant features in the cross sections compare between the processes.
[1] H. Gao, C. H. Greene, Phys. Rev. A 42, 6946 (1990).
[2] D. Hvizdoš, R. Čurík, C. H. Greene, Phys. Rev. A 111, 012805 (2025).
[3] R. Čurík, D. Hvizdoš, C. H. Greene, Phys. Rev. A 98, 062706 (2018).
[4] O. Motapon, N. Pop, F. Argoubi, J. Zs Mezei, M. D. Epee Epee, A. Faure, M. Telmini, J. Tennyson, and I. F. Schneider, Phys. Rev. A 90, 012706 (2014).
[5] D. Hvizdoš, R. Čurík, C. H. Greene, Mol. Phys., soon to be published.
In the past few years we've seen a substantial evolution in the theoretical methodology describing these processes.
We present here mainly the methodological improvements of the energy dependent frame transformation (EDFT) method [1, 2] which can now handle the branching ratios of individual dissociation channels as well as rotational degrees of freedom (neglected in most previous EDFT studies). We show several benchmarks, using a simplified model of Hydrogen and comparing with both more "brute force" solutions [3] and other contemporary frame transformation methods such as the step-wise multichannel quantum defect theory [4].
We also show our latest developments [5] coupling the scattering to photofragmentation and how the resonant features in the cross sections compare between the processes.
[1] H. Gao, C. H. Greene, Phys. Rev. A 42, 6946 (1990).
[2] D. Hvizdoš, R. Čurík, C. H. Greene, Phys. Rev. A 111, 012805 (2025).
[3] R. Čurík, D. Hvizdoš, C. H. Greene, Phys. Rev. A 98, 062706 (2018).
[4] O. Motapon, N. Pop, F. Argoubi, J. Zs Mezei, M. D. Epee Epee, A. Faure, M. Telmini, J. Tennyson, and I. F. Schneider, Phys. Rev. A 90, 012706 (2014).
[5] D. Hvizdoš, R. Čurík, C. H. Greene, Mol. Phys., soon to be published.
*The Université Le Havre Normandie portion of the work was supported via the French Programme PIA4 and la Région Normandie. The Purdue portion of this work was supported by the Department of Energy, Office of Science, Office of Basic Energy Sciences, Award No. SC0010545. The J. Heyrovský Institue of Physical Chemistry portion of the work was supported by the Czech Science Foundation (Grant No. GACR 21-12598S).
Publication: Manuscript submitted to (currently under review) Molecular Physics titled "Connecting Collisional and Photofragmentation Resonances in the H2 Ungerade Symmetry" (subject to change)
Presenters
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David Hvizdos
- Universite Le Havre Normandie