Ab initio studies of ultrafast x-ray scattering of the photodissociation of iodine
- Max Planck Institute for Biophysical Chemistry, 37077 Goettingen, Am Fassberg 11 (Germany)
- Institut fuer Physikalische Chemie, Universitaet Goettingen, 37077 Goettingen, Tammannstr. 6 (Germany)
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.
- OSTI ID:
- 21559919
- Journal Information:
- Journal of Chemical Physics, Vol. 133, Issue 12; Other Information: DOI: 10.1063/1.3475567; (c) 2010 American Institute of Physics; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
DISSOCIATION
ELECTRON DENSITY
EXCITATION
IODINE
MOLECULAR STRUCTURE
PHOTOLYSIS
PHOTON-MOLECULE COLLISIONS
RECOMBINATION
RELAXATION
SIGNALS
TIME DEPENDENCE
X-RAY DIFFRACTION
X-RAY SPECTRA
CHEMICAL REACTIONS
COHERENT SCATTERING
COLLISIONS
DECOMPOSITION
DIFFRACTION
ELEMENTS
ENERGY-LEVEL TRANSITIONS
HALOGENS
MOLECULE COLLISIONS
NONMETALS
PHOTOCHEMICAL REACTIONS
PHOTON COLLISIONS
SCATTERING
SPECTRA