Simulating Vibrationally-Resolved X-ray Photoelectron Spectra of Flexible Molecules: Linear Alkanes C${}_n$H${}_{2n+2}$ ($n$=1-8)

Xiao Cheng, Minrui Wei, Guangjun Tian +1

We integrated full core-hole density functional theory with Franck-Condon calculations, considering Duschinsky rotation, to simulate vibrationally-resolved C1s X-ray photoelectron…