Transient Charge Density Maps from Femtosecond X-Ray Diffraction

Elsaesser, Thomas; Woerner, M.

doi:10.1007/978-90-481-3836-4_20

Cited by 3 publications

(4 citation statements)

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[248] Quantumc rystallographic approaches also enable the characterization of non-equilibrium phenomenai nm olecular crystals, due to photo-excitation or X-ray probe pulses. [249] Because these phenomena depend on structural changes on aw ide time scale, time-resolved experiments (down to femtosecond resolution) are essential to understand processes that underlie materialb ehaviors.A lthoughe xperimental requirementsd o not yet allow av ery accurate mapping of the charge density, one may envisage af ruitful synergy between theoretical approachesa nd experimental measurements to overcome current limitations.…”

Section: Conceptmentioning

confidence: 99%

“…Quantum crystallographic approaches also enable the characterization of non‐equilibrium phenomena in molecular crystals, due to photo‐excitation or X‐ray probe pulses . Because these phenomena depend on structural changes on a wide time scale, time‐resolved experiments (down to femtosecond resolution) are essential to understand processes that underlie material behaviors.…”

Section: Current Developmentsmentioning

confidence: 99%

See 1 more Smart Citation

Quantum Crystallography: Current Developments and Future Perspectives

Genoni

Bučinský

Claiser

et al. 2018

Chemistry A European J

127

114

View full text Add to dashboard Cite

Crystallography and quantum mechanics have always been tightly connected because reliable quantum mechanical models are needed to determine crystal structures. Due to this natural synergy, nowadays accurate distributions of electrons in space can be obtained from diffraction and scattering experiments. In the original definition of quantum crystallography (QCr) given by Massa, Karle and Huang, direct extraction of wavefunctions or density matrices from measured intensities of reflections or, conversely, ad hoc quantum mechanical calculations to enhance the accuracy of the crystallographic refinement are implicated. Nevertheless, many other active and emerging research areas involving quantum mechanics and scattering experiments are not covered by the original definition although they enable to observe and explain quantum phenomena as accurately and successfully as the original strategies. Therefore, we give an overview over current research that is related to a broader notion of QCr, and discuss options how QCr can evolve to become a complete and independent domain of natural sciences. The goal of this paper is to initiate discussions around QCr, but not to find a final definition of the field.

show abstract

Section: Conceptmentioning

confidence: 99%

Section: Current Developmentsmentioning

confidence: 99%

Quantum Crystallography: Current Developments and Future Perspectives

Genoni

Bučinský

Claiser

et al. 2018

Chemistry A European J

127

114

View full text Add to dashboard Cite

show abstract

“…X-ray-derived electron density includes, at least in principle, all kinds of electron correlation effects. Recent or envisaged advances on photo-crystallography [37] are now paving the way to obtain electron density information also for molecular excited states in molecular crystals. In hindsight, I had prepared an interface tool which allowed to dissect and include electron correlation effects and to also perform a topological analysis of the excited state electron densities.…”

Section: Encountering Crystallography Richard Bader's Theory and Fina...mentioning

confidence: 99%

Challenging chemical concepts through charge density of molecules and crystals

Gatti¹

2013

Phys. Scr.

View full text Add to dashboard Cite

Narrating my scientific career, I show in this paper how, starting as a computational and theoretical chemist, I got naturally involved with x-ray crystallographers because of the common interest in charge density and in the study of chemical bonds based on such an observable. The tools I devised and the conceptual developments I made to facilitate a profitable encounter between x-ray charge density and computational chemistry researchers are illustrated, with a special focus on the proposal and applications of the Source Function concept.

show abstract

“…Time-dependent X-ray diffraction (TDXD) can measure the nonequilibrium change in the charge density triggered by interaction with a visible pump pulse (42-44). Synchrotron radiation sources have vastly increased the quality of protein crystallography measurements using X-ray diffraction (45).…”

Section: Introductionmentioning

confidence: 99%

Multidimensional Attosecond Resonant X-Ray Spectroscopy of Molecules: Lessons from the Optical Regime

Mukamel

Healion²,

Zhang³

et al. 2013

Annu. Rev. Phys. Chem.

192

169

View full text Add to dashboard Cite

New free-electron laser and high-harmonic generation X-ray light sources are capable of supplying pulses short and intense enough to perform resonant nonlinear time-resolved experiments in molecules. Valence-electron motions can be triggered impulsively by core excitations and monitored with high temporal and spatial resolution. We discuss possible experiments that employ attosecond X-ray pulses to probe the quantum coherence and correlations of valence electrons and holes, rather than the charge density alone, building on the analogy with existing studies of vibrational motions using femtosecond techniques in the visible regime.

show abstract

Transient Charge Density Maps from Femtosecond X-Ray Diffraction

Cited by 3 publications

References 30 publications

Quantum Crystallography: Current Developments and Future Perspectives

Quantum Crystallography: Current Developments and Future Perspectives

Challenging chemical concepts through charge density of molecules and crystals

Multidimensional Attosecond Resonant X-Ray Spectroscopy of Molecules: Lessons from the Optical Regime

Contact Info

Product

Resources

About