Journal Article

PUBDB-2022-01382

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Predicting Coulomb explosion fragment angular distributions using molecular ground-state vibrational motion

Burt, M. (Corresponding author)Extern* ; Minion, L.Extern* ; Lee, J. W. L.Extern*DESY*

2022
RSC Publ. Cambridge

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Please use a persistent id in citations: doi:10.1039/D2CP01114J  doi:10.3204/PUBDB-2022-01382

Abstract: Laser-induced Coulomb explosions can be used to identify gas-phase molecular structures through correlations betweenfragment ion trajectories. This report presents a model for predicting these outcomes, which first establishes the neutralequilibrium geometry of a target molecule using electronic structure calculations, and then samples a probability distributionof potential ground-state configurations by allowing for zero-point vibrational motion. Candidate structuresare assumed to explode instantaneously into charged fragments, and the simulated ion trajectories are correlated usingrecoil-frame covariance analysis. The effects of detection efficiency and fluctuating experimental conditions are alsoconsidered. The results were found to match experimental data, indicating that Coulomb explosion fragment angulardistributions produced from highly-charged ions depend largely on the internal motion of the target molecule.

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Contributing Institute(s):

1. Spectroscopy of molecular processes (FS-SMP)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2022

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Database coverage:
; ; ; Allianz-Lizenz / DFG ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF < 5 ; JCR ; National-Konsortium ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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