Abstract
We discuss a scheme to retrieve transient conformational molecular structure information using photoelectron angular distributions (PADs) that have averaged over partial alignments of isolated molecules. The photoelectron is pulled out from a localized inner-shell molecular orbital by an X-ray photon. We show that a transient change in the atomic positions from their equilibrium will lead to a sensitive change in the alignment-averaged PADs, which can be measured and used to retrieve the former. Exploiting the experimental convenience of changing the photon polarization direction, we show that it is advantageous to use PADs obtained from multiple photon polarization directions. A simple single-scattering model is proposed and benchmarked to describe the photoionization process and to do the retrieval using a multiple-parameter fitting method.
Highlights
We discuss a scheme to retrieve transient conformational molecular structure information using photoelectron angular distributions (PADs) that have averaged over partial alignments of isolated molecules
We change the three parameters from their equilibrium values and this leads to changes in the mPAD, as shown in Fig. 8 (Raw mPADs are not shown)
In this paper we discuss a scheme to retrieve transient molecular structure information using photoelectron angular distributions that have averaged over partial alignment distributions
Summary
We discuss a scheme to retrieve transient conformational molecular structure information using photoelectron angular distributions (PADs) that have averaged over partial alignments of isolated molecules. The X-ray photon energy needed in the UPED method is 150 eV plus the ionization energy of the electron of a specific atomic inner orbital in the molecule, which is about 310 eV for the K shell of carbon and 2.8 keV for the K shell of chlorine, for example. Existing proposals on UPED assume that isolated molecules are either fixed in space[11,12] or perfectly aligned along an axis[13], a molecular-frame or a recoil-frame PAD can be obtained. Because it is impossible to really fix gas molecules in space or to align them perfectly along an axis, these proposals must rely on the www.nature.com/scientificreports/
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