Ultrafast X-ray Scattering from Molecules | Zendy

Adam Kirrander | Zendy; Kenichiro Saita | Zendy; Dmitrii V. Shalashilin | Zendy

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Ultrafast X-ray Scattering from Molecules

Author(s) -

Adam Kirrander,

Kenichiro Saita,

Dmitrii V. Shalashilin

Publication year - 2015

Publication title -

journal of chemical theory and computation

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.001

H-Index - 185

eISSN - 1549-9626

pISSN - 1549-9618

DOI - 10.1021/acs.jctc.5b01042

Subject(s) - ultrashort pulse , scattering , molecule , computer science , physics , nanotechnology , chemistry , materials science , optics , laser , quantum mechanics

We present a theoretical framework for the analysis of ultrafast X-ray scattering experiments using nonadiabatic quantum molecular dynamics simulations of photochemical dynamics. A detailed simulation of a pump-probe experiment in ethylene is used to examine the sensitivity of the scattering signal to simulation parameters. The results are robust with respect to the number of wavepackets included in the total expansion of the molecular wave function. Overall, the calculated scattering signals correlate closely with the dynamics of the molecule.

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