Abstract
Simulations of nonresonant ultrafast x-ray scattering from a molecular wave packet in H2 are used to examine and classify the components that contribute to the total scattering signal. The elastic component, which can be used to determine the structural dynamics of the molecule, is also found to carry a strong signature of an adiabatic electron transfer that occurs in the simulated molecule. The inelastic component, frequently assumed to be constant, is found to change with the geometry of the molecule. Finally, a coherent mixed component due to interferences between different inelastic transitions is identified and shown to provide a direct probe of transient electronic coherences.
| Original language | English |
|---|---|
| Article number | 073003 |
| Journal | Physical Review Letters |
| Volume | 122 |
| Issue number | 7 |
| Number of pages | 6 |
| ISSN | 0031-9007 |
| DOIs | |
| Publication status | Published - 2019 |
Cite this
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Electronic Coherence in Ultrafast X-Ray Scattering from Molecular Wave Packets. / Simmermacher, Mats; Henriksen, Niels E.; Møller, Klaus B.; Moreno Carrascosa, Andrés; Kirrander, Adam.
In: Physical Review Letters, Vol. 122, No. 7, 073003, 2019.Research output: Contribution to journal › Journal article › Research › peer-review
TY - JOUR
T1 - Electronic Coherence in Ultrafast X-Ray Scattering from Molecular Wave Packets
AU - Simmermacher, Mats
AU - Henriksen, Niels E.
AU - Møller, Klaus B.
AU - Moreno Carrascosa, Andrés
AU - Kirrander, Adam
PY - 2019
Y1 - 2019
N2 - Simulations of nonresonant ultrafast x-ray scattering from a molecular wave packet in H2 are used to examine and classify the components that contribute to the total scattering signal. The elastic component, which can be used to determine the structural dynamics of the molecule, is also found to carry a strong signature of an adiabatic electron transfer that occurs in the simulated molecule. The inelastic component, frequently assumed to be constant, is found to change with the geometry of the molecule. Finally, a coherent mixed component due to interferences between different inelastic transitions is identified and shown to provide a direct probe of transient electronic coherences.
AB - Simulations of nonresonant ultrafast x-ray scattering from a molecular wave packet in H2 are used to examine and classify the components that contribute to the total scattering signal. The elastic component, which can be used to determine the structural dynamics of the molecule, is also found to carry a strong signature of an adiabatic electron transfer that occurs in the simulated molecule. The inelastic component, frequently assumed to be constant, is found to change with the geometry of the molecule. Finally, a coherent mixed component due to interferences between different inelastic transitions is identified and shown to provide a direct probe of transient electronic coherences.
U2 - 10.1103/PhysRevLett.122.073003
DO - 10.1103/PhysRevLett.122.073003
M3 - Journal article
VL - 122
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 7
M1 - 073003
ER -