CFEL-DESYT

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2018-06-14
11:07
[PUBDB-2018-02269] Journal Article
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Prospects of Using High-Intensity THz Pulses To Induce Ultrafast Temperature-Jumps in Liquid Water
Ultrashort, high-intensity terahertz (THz) pulses, e.g., generated at free-electron laser facilities, allow for direct investigation as well as the driving of intermolecular modes in liquids like water and thus will deepen our understanding of the hydrogen bonding network. In this work, the temperature-jump (T-jump) of water induced by THz radiation is simulated for ten different THz frequencies in the range from 3 to 30 THz and five different pulse intensities in the range from 1 × 10$^{11}$ to 5 × 10$^{12}$ W/cm$^{2}$ employing both ab initio molecular dynamics (AIMD) and force field molecular dynamics (FFMD) approaches. [...]
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2018-06-04
11:23
OpenAccess [PUBDB-2018-02173] Journal Article
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Radiation-Induced Chemical Dynamics in Ar Clusters Exposed to Strong X-Ray Pulses
We show that electron and ion spectroscopy reveals the details of the oligomer formation in Ar clusters exposed to an x-ray free electron laser (XFEL) pulse, i.e., chemical dynamics triggered by x rays. With guidance from a dedicated molecular dynamics simulation tool, we find that van der Waals bonding, the oligomer formation mechanism, and charge transfer among the cluster constituents significantly affect ionization dynamics induced by an XFEL pulse of moderate fluence [...]
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2018-05-31
14:00
OpenAccess [PUBDB-2018-02163] Journal Article

Rigorous close-coupling quantum dynamics calculation of thermal rate constants for the water formation reaction of H$_2$ + OH on a high-level PES
Thermal rate constants for the prototypical H$_2$ + OH → H + H$_2$O reaction are calculated using quantum dynamics simulations including all degrees of freedom and accurately accounting for overall rotation via close-coupling. Results are reported for a recent, highly accurate neural network potential [J [...]
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2018-05-31
10:11
OpenAccess [PUBDB-2018-02152] Journal Article
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Molecular polarizability anisotropy of liquid water revealed by terahertz-induced transient orientation
Reaction pathways of biochemical processes are influenced by the dissipative electrostatic interaction of the reagents with solvent water molecules. The simulation of these interactions requires a parametrization of the permanent and induced dipole moments. [...]
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2018-05-30
09:55
OpenAccess [PUBDB-2018-02139] Journal Article
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Electron and fluorescence spectra of a water molecule irradiated by an x-ray free-electron laser pulse
With the highly intense x-ray light generated by x-ray free-electron lasers (XFELs), molecular samples can be ionized many times in a single pulse. Here we report on a computational study of molecular spectroscopy at the high x-ray intensity provided by XFELs [...]
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2018-04-18
13:04
[PUBDB-2018-01785] Journal Article
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Collective resonances of atomic xenon from the linear to the nonlinear regime
XUV nonlinear spectroscopy has recently discovered that there is more than one collective dipole resonance state in the energy range of the giant dipole resonance (GDR) of atomic Xe. This resonance-state substructure, hidden in the linear regime, raises imminent questions regarding our understanding of the collective electronic behavior of Xe, which has been largely founded on linear spectroscopic studies [...]
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2018-03-27
10:12
OpenAccess [PUBDB-2018-01577] Journal Article
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Control of Nuclear Dynamics through Conical Intersections and Electronic Coherences
The effect of nuclear dynamics and conical intersections on electronic coherences is investigated employing a two-state, two-mode linear vibronic coupling model. Exact quantum dynamical calculations are performed using the multiconfiguration time-dependent Hartree method [...]
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2018-03-22
13:25
OpenAccess [PUBDB-2018-01521] Journal Article
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Multistep transition of diamond to warm dense matter state revealed by femtosecond X-ray diffraction
Diamond bulk irradiated with a free-electron laser pulse of 6100 eV photon energy, 5 fs duration, at the ~19–25 eV/atom absorbed doses, is studied theoretically on its way to warm dense matter state. Simulations with our hybrid code XTANT show disordering on sub-100 fs timescale, with the diffraction peak (220) vanishing faster than the peak (111). [...]
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2018-02-20
13:16
DBCoverage [PUBDB-2018-01265] Journal Article

Imaging Electron Dynamics with Ultrashort Light Pulses. Theory Perspective
Applied Sciences 8(3), 318 () [10.3390/app8030318] special issue: "Extreme Time Scale Photonics"  GO
A wide range of ultrafast phenomena in various atomic, molecular and condense matter systems is governed by electron dynamics. Therefore, the ability to image electronic motion in real space and real time would provide a deeper understanding of such processes and guide developments of tools to control them. [...]
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2018-02-15
10:53
Embargoed OpenAccess [PUBDB-2018-01193] Journal Article
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A Chemical Understanding of the Limited Site-Specificity in Molecular Inner-Shell Photofragmentation
In many cases fragmentation of molecules upon inner-shell ionization is very unspecific with respect to the initially localized ionization site. Often this finding is interpreted in terms of an equilibration of internal energy into vibrational degrees of freedom after Auger decay. [...]
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