On the possibility of the Observation of Intramolecular Reaction Dynamics in Liquids by Time-resolved X-ray Scattering

Techert, Simone; Schmatz, Stefan

doi:10.1524/zpch.2002.216.5.575

Cited by 7 publications

(3 citation statements)

References 32 publications

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“…11,12 As we will show, even the most basic one-dimensional (1D) alignment offers additional structural information in comparison to a completely amorphous sample. We talk about 1D alignment when the rotation about two of the axes of the molecule is hindered.…”

Section: Introductionmentioning

confidence: 95%

Computational studies of the x-ray scattering properties of laser aligned stilbene

Debnarova

Techert

Schmatz

2011

The Journal of Chemical Physics

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The enhancement of the x-ray scattering signal from partially aligned molecular samples is investigated. The alignment properties of the studied molecular system are modeled based on the method of laser alignment. With the advances in the area of laser alignment of molecules, the application of this sample manipulation technique promises a great potential for x-ray scattering measurements. Preferential alignment of molecules in an otherwise amorphous sample leads to constructive interference and thus increases the scattering intensity. This enhances the structural information encoded in the scattering images and enables improved resolution in studies of reaction dynamics, as in this work is shown for the example of the photo-isomerization of stilbene. We demonstrate that the scattering signal is strongly influenced by the alignment axis. Even the most basic one-dimensional alignment offers significant improvement compared to the structural information provided by a randomly oriented sample. Although the signal is sensitive to the uncertainty in the alignment angle, it offers encouraging results even at realistic alignment uncertainties.

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Section: Introductionmentioning

confidence: 95%

Computational studies of the x-ray scattering properties of laser aligned stilbene

Debnarova

Techert

Schmatz

2011

The Journal of Chemical Physics

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“…The solvent plays an important role in the dissociation process as it hinders the diffusion of the newly created iodine pair by absorbing the kinetic energy of the separated atoms. [19][20][21] One of the interesting implications of coherence in the case of molecular vibrational wave packets is the way in a͒ which it influences the total electron density of the sample in comparison to noncoherent wave packets. If the recombination ends with the molecule in the A or AЈ state, the solvent further assists the relaxation into the ground state via an energy level crossing.…”

Section: Introductionmentioning

confidence: 99%

Ab initio studies of ultrafast x-ray scattering of the photodissociation of iodine

Debnarova

Techert

Schmatz

2010

The Journal of Chemical Physics

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We computationally examine various aspects of the reaction dynamics of the photodissociation and recombination of molecular iodine. We use our recently proposed formalism to calculate time-dependent x-ray scattering signal changes from first principles. Different aspects of the dynamics of this prototypical reaction are studied, such as coherent and noncoherent processes, features of structural relaxation that are periodic in time versus nonperiodic dissociative processes, as well as small electron density changes caused by electronic excitation, all with respect to x-ray scattering. We can demonstrate that wide-angle x-ray scattering offers a possibility to study the changes in electron densities in nonperiodic systems, which render it a suitable technique for the investigation of chemical reactions from a structural dynamics point of view.

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“…In recent years, as the experimental challenges have been overcome, in biol- to study their structural responses upon photo-excitation up to a time resolution of 50 ps. 36,2,37,38,39,40,41,42 Technical breakthroughs in the development of plasma sources for the generation of x-rays make it possible to study ultrafast structural dynamics of condensed matter with periodical order. 43,44,45,46 As the technical improvements move forward, 47 and planned x-ray sources like the x-ray free electron laser (XFEL) or high-repetition rate sources like the energy recovery linac (ERL) come to a stage of building-up, 48,49,50 new scientific questions have to be raised and answered, also from a theoretical point of view.…”

Section: Introductionmentioning

confidence: 99%

Ab-initio Studies of X-ray Scattering

Debnarova¹

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I would like to give many thanks to a number of people, who all in their own way contributed to the making of this thesis. First of all I am very grateful to Prof.Markus Münzenberg for his willingness to take over the position of the primary referee for my dissertation and all his help, and Prof. Dr. Jürgen Troe for taking over the position of the second referee. Additionally I want to thank Prof. Troe for enabling me to perform my PhD work at the Max Planck Institute for Biophysical Chemistry.A particular thank you is addressed to Inge Dreger and Martin Fechner for the administrative and technical support. Support by the Max-Planck-Society and the SFB755 is gratefully acknowledged.Gratitude also goes to my colleagues Wilson Quevedo, Jörg Hallman and Gerhard Busse, who not only supported my work by constructive discussion but also created a nice working atmosphere. My supervisor Dr. Simone Techert gets the final big thank you, not only for accepting me into her group at MPI but also for her endless patience, optimism and knowledge. Thank you!

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On the possibility of the Observation of Intramolecular Reaction Dynamics in Liquids by Time-resolved X-ray Scattering

Cited by 7 publications

References 32 publications

Computational studies of the x-ray scattering properties of laser aligned stilbene

Computational studies of the x-ray scattering properties of laser aligned stilbene

Ab initio studies of ultrafast x-ray scattering of the photodissociation of iodine

Ab-initio Studies of X-ray Scattering

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