@article{Schwickert:2024:10.1021/acs.jpca.3c06517,
author = {Schwickert, D and Przystawik, A and Diaman, D and Kip, D and Marangos, JP and Laarmann, T},
doi = {10.1021/acs.jpca.3c06517},
journal = {The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory},
pages = {989--995},
title = {Coupled electron-nuclear dynamics induced and monitored with femtosecond soft X-ray pulses in the amino acid glycine},
url = {http://dx.doi.org/10.1021/acs.jpca.3c06517},
volume = {128},
year = {2024}
}

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TY  - JOUR
AB  - The coupling of electronic and nuclear motion in polyatomic molecules is at the heart of attochemistry. The molecular properties, transient structures, and reaction mechanism of these many-body quantum objects are defined on the level of electrons and ions by molecular wave functions and their coherent superposition, respectively. In the present contribution, we monitor nonadiabatic quantum wave packet dynamics during molecular charge motion by reconstructing both the oscillatory charge density distribution and the characteristic time-dependent nuclear configuration coordinate from time-resolved Auger electron spectroscopic data recorded in previous studies on glycine molecules [Schwickert et al. Sci. Adv. 2022, 8, eabn6848]. The electronic and nuclear motion on the femtosecond time scale was induced and probed in kinematically complete soft X-ray experiments at the FLASH free-electron laser facility. The detailed analysis of amplitude, instantaneous phase, and instantaneous frequency of the propagating many-body wave packet during its lifecycle provides unprecedented insight into dynamical processes beyond the Born-Oppenheimer approximation. We are confident that the refined experimental data evaluation helps to develop new theoretical tools to describe time-dependent molecular wave functions in complicated but ubiquitous non-Born-Oppenheimer photochemical conditions.
AU  - Schwickert,D
AU  - Przystawik,A
AU  - Diaman,D
AU  - Kip,D
AU  - Marangos,JP
AU  - Laarmann,T
DO  - 10.1021/acs.jpca.3c06517
EP  - 995
PY  - 2024///
SN  - 1089-5639
SP  - 989
TI  - Coupled electron-nuclear dynamics induced and monitored with femtosecond soft X-ray pulses in the amino acid glycine
T2  - The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory
UR  - http://dx.doi.org/10.1021/acs.jpca.3c06517
UR  - https://www.ncbi.nlm.nih.gov/pubmed/38315166
UR  - https://pubs.acs.org/doi/10.1021/acs.jpca.3c06517
UR  - http://hdl.handle.net/10044/1/109730
VL  - 128
ER  - 

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