Electronic Coherence in Ultrafast X-Ray Scattering from Molecular Wave Packets

Mats Simmermacher, Niels E. Henriksen, Klaus B. Møller*, Andrés Moreno Carrascosa, Adam Kirrander

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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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 languageEnglish
Article number073003
JournalPhysical Review Letters
Volume122
Issue number7
Number of pages6
ISSN0031-9007
DOIs
Publication statusPublished - 2019

Cite this

Simmermacher, Mats ; Henriksen, Niels E. ; Møller, Klaus B. ; Moreno Carrascosa, Andrés ; Kirrander, Adam. / Electronic Coherence in Ultrafast X-Ray Scattering from Molecular Wave Packets. In: Physical Review Letters. 2019 ; Vol. 122, No. 7.
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author = "Mats Simmermacher and Henriksen, {Niels E.} and M{\o}ller, {Klaus B.} and {Moreno Carrascosa}, Andr{\'e}s and Adam Kirrander",
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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 journalJournal articleResearchpeer-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

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JO - Physical Review Letters

JF - Physical Review Letters

SN - 0031-9007

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