Reconstruction of three-dimensional molecular structure from diffraction of laser-aligned molecules

Structural Dynamics
Jie YangMartin Centurion

Abstract

Diffraction from laser-aligned molecules has been proposed as a method for determining 3-D molecular structures in the gas phase. However, existing structural retrieval algorithms are limited by the imperfect alignment in experiments and the rotational averaging in 1-D alignment. Here, we demonstrate a two-step reconstruction comprising a genetic algorithm that corrects for the imperfect alignment followed by an iterative phase retrieval method in cylindrical coordinates. The algorithm was tested with simulated diffraction patterns. We show that the full 3-D structure of trifluorotoluene, an asymmetric-top molecule, can be reconstructed with atomic resolution.

References

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Citations

Oct 22, 2016·Physical Review Letters·Jie YangMartin Centurion
Oct 7, 2016·Faraday Discussions·Jie YangMartin Centurion
Feb 10, 2019·The Journal of Chemical Physics·A A IschenkoR J Dwayne Miller
Nov 22, 2014·Faraday Discussions·Majed Chergui
Jan 30, 2018·Structural Dynamics·Rafael AbelaLuc Patthey
Jul 9, 2020·Structural Dynamics·Lingyu MaPeter M Weber
Nov 10, 2016·Optics Express·Jen-Tang LuJason W Fleischer
Jun 8, 2017·Chemical Reviews·Anatoly A IschenkoR J Dwayne Miller
Nov 2, 2018·The Journal of Physical Chemistry Letters·Haiwang YongPeter M Weber

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Methods Mentioned

BETA
X-ray
electron diffraction
atomic
atomic scattering

Software Mentioned

Zare

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