Ultrafast X-ray scattering from molecules

Adam Kirrander; Kenichiro Saita; Dmitrii V. Shalashilin

doi:10.1021/acs.jctc.5b01042

Ultrafast X-ray scattering from molecules

Adam Kirrander, Kenichiro Saita, Dmitrii V. Shalashilin

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Pages (from-to)	957–967
Number of pages	17
Journal	Journal of Chemical Theory and Computation
Volume	12
Issue number	3
Early online date	30 Dec 2015
DOIs	https://doi.org/10.1021/acs.jctc.5b01042
Publication status	Published - Mar 2016

Keywords / Materials (for Non-textual outputs)

ultrafast x-ray scattering
quantum molecular dynamics
theory
imaging

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Cite this

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title = "Ultrafast X-ray scattering from molecules",

abstract = "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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AU - Kirrander, Adam

AU - Saita, Kenichiro

AU - Shalashilin, Dmitrii V.

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N2 - 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.

AB - 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.

KW - ultrafast x-ray scattering

KW - quantum molecular dynamics

KW - theory

KW - imaging

U2 - 10.1021/acs.jctc.5b01042

DO - 10.1021/acs.jctc.5b01042

M3 - Article

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JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

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Ultrafast X-ray scattering from molecules

Abstract

Keywords / Materials (for Non-textual outputs)

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