Reconstruction of three-dimensional molecular structure from diffraction of laseraligned molecules

Authors

Jie Yang, University of Nebraska—Lincoln
Varun Makhija, Kansas State University
Vinod Kumarappan, Kansas State University
Martin Centurion, University of Nebraska-LincolnFollow

Date of this Version

2014

Citation

STRUCTURAL DYNAMICS 1, 044101 (2014); doi: 10.1063/1.4889840

Comments

Copyright © 2014 Jie Yang, Varun Makhija, Vinod Kumarappan, and Martin Centurion. Used by permission.

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.