Ultrafast imaging of isolated molecules with electron diffraction

Centurion, Martin

doi:10.1088/0953-4075/49/6/062002

Cited by 32 publications

(31 citation statements)

References 98 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[14][15][16][17] We also note that ultrafast electron di↵raction is a closely related technique that uses high-energy electrons instead of photons. [18][19][20][21] XFELs are also transforming structural biology. A major bottleneck in x-ray crystallography is to grow crystals of biomolecules, but the high brightness of XFELs makes it potentially possible to dispense with crystals altogether.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Ab Initio Fragment Method for Calculating Molecular X-ray Diffraction

Northey

Kirrander

2019

J. Phys. Chem. A

View full text Add to dashboard Cite

A fragment-based approach for the prediction of elastic x-ray scattering is presented. The total di↵raction pattern is assembled from anisotropic form factors calculated for individual molecular fragments, optionally including corrections for pair-wise interactions between fragments. The approach is evaluated against full ab-initio scattering calculations in the peptide diphenylalanine, and the optimal selection of fragments is examined in the ethanol molecule. The approach is found to improve significantly on the independent atom model, while remaining conceptually simple and computationally e cient. It is expected to be particularly useful for macromolecules with repeated subunits, such as peptides, proteins, DNA or RNA, and other polymers where it is straightforward to define appropriate fragments.

show abstract

Section: Introductionmentioning

confidence: 99%

“…The upper panel shows the absolute di↵erence signals | I(q)| calculated according to Eq (18),. and the bottom panel shows the same data represented as a percentage di↵erences |% I(q)| according to Eq (19)…”

mentioning

confidence: 99%

Ab Initio Fragment Method for Calculating Molecular X-ray Diffraction

Northey

Kirrander

2019

J. Phys. Chem. A

View full text Add to dashboard Cite

show abstract

“…This can be seen even more clearly in terms of the q-independent percent difference calculated according to Eq. (28) shown in panel 7b. The inelastic signal decreases by more than -56% towards R HH = 0.5 Å and then increases for R HH > R eq HH to a maximum value of approximately +92% at R HH ∼ 1.75 Å to finally settle at approximately +63% for R HH > 3 Å.…”

Section: Geometry Dependence Of Inelastic Scatteringmentioning

confidence: 98%

Ab Initio Calculation of Total X-ray Scattering from Molecules

Carrascosa

Yong

Crittenden

et al. 2019

J. Chem. Theory Comput.

View full text Add to dashboard Cite

We present a method to calculate total x-ray scattering cross sections directly from ab-initio electronic wavefunctions in atoms and molecules. The approach can be used in conjunction with multiconfigurational wavefunctions and exploits analytical integrals of Gaussian-type functions over the scattering operator, which leads to accurate and efficient calculations. The results are validated by comparison to experimental results and previous theory for the molecules H 2 and CO 2. Importantly, we find that the inelastic component of the total scattering varies strongly with molecular geometry. The method is appropriate for use in conjunction with quantum molecular dynamics simulations for the analysis of new ultrafast x-ray scattering experiments, and to interpret accurate gasphase scattering experiments.

show abstract

“…As a result, such observation of atomic motions in reactions is enabling investigation of reaction dynamics [12]. In particular, ultrafast electron techniques such as electron diffraction, crystallography, and microscopy provide effective table-top instruments to study reaction mechanisms in various systems [13][14][15][16][17]. Gas-phase ultrafast electron diffraction has been used to probe transient structures during photoinduced chemical reactions [18], to study alignment, deformation, and ionization of carbon disulfide in a strong laser pulse [19], and to observe the oscillation and spread of an excited molecular wave packet of iodine [20].…”

Section: Introductionmentioning

confidence: 99%

Energy-resolved coherent diffraction from laser-driven electronic motion in atoms

Shao

Starace

2017

Phys. Rev. A

View full text Add to dashboard Cite

We investigate theoretically the use of energy-resolved ultrafast electron diffraction to image laserdriven electronic motion in atoms. A chirped laser pulse is used to transfer the valence electron of the lithium atom from the ground state to the first excited state. During this process the electronic motion is imaged by 100-fs and 1-fs electron pulses in energy-resolved diffraction measurements. Simulations show that the angle-resolved spectra reveal the time evolution of the energy content and symmetry of the electronic state. The time-dependent diffraction patterns are further interpreted in terms of the momentum transfer. For the case of incident 1-fs electron pulses, the rapid 2s-2p quantum beat motion of the target electron is imaged as a time-dependent asymmetric oscillation of the diffraction pattern.

show abstract

Ultrafast imaging of isolated molecules with electron diffraction

Cited by 32 publications

References 98 publications

Ab Initio Fragment Method for Calculating Molecular X-ray Diffraction

Ab Initio Fragment Method for Calculating Molecular X-ray Diffraction

Ab Initio Calculation of Total X-ray Scattering from Molecules

Energy-resolved coherent diffraction from laser-driven electronic motion in atoms

Contact Info

Product

Resources

About