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

Jie Yang; Varun Makhija; Vinod Kumarappan; Martin Centurion

doi:10.1063/1.4889840

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

Struct Dyn. 2014 Jul 9;1(4):044101. doi: 10.1063/1.4889840. eCollection 2014 Jul.

Authors

Jie Yang¹, Varun Makhija², Vinod Kumarappan², Martin Centurion¹

Affiliations

¹ University of Nebraska-Lincoln , Lincoln, Nebraska 68588, USA.
² James R. Macdonald Laboratory, Department of Physics, Kansas State University , Manhattan, Kansas 66506, USA.

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.