Prospect of Retrieving Vibrational Wave Function by
Single-Object Scattering Sampling
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Abstract
The exact shape of wave functions has never been directly measured
because an ensemble measurement is often overwhelmed by the contributions
of highly populated configurations. In this work, we explore the possibility
of directly obtaining vibrational wave functions by single-object
scattering sampling (SOSS) using intense, ultrashort X-ray pulses
provided by X-ray free electron lasers. Previously, single-molecule
diffraction experiments using femtosecond X-ray pulses have been proposed
with the prospect of determining three-dimensional structure of macromolecules
without the need of single-crystal samples. In contrast to the previous
proposals, SOSS is designed for obtaining the structural variations
of constantly fluctuating molecules by sampling many single-shot,
single-object scattering patterns. From the simulations on iodine
molecules adopting various pulse characteristics and molecular parameters,
we were able to reconstruct vibrational wave functions of molecular
iodine and found that SOSS is feasible under appropriate experimental
conditions