Multiple-scattering calculations for 1s photoelectron angular distributions from single oriented molecules in the energy region above 50 eV

Highlights: ► We calculate X-ray photoelectron angular distributions for oriented molecules. ► We compare these results with DFT theory and experimental data. ► The multiple-scattering theory well reproduces experimental angular distributions. ► Our theory is powerful to describe photoelectron angular distributions above 50 eV. -- Abstract: 1s photoelectron angular distributions from fixed-in-space CO2, NO2, BF3 and CH3F molecules have been calculated by X-ray photoelectron diffraction (XPD) theory with muffin-tin-type molecular potential. For all the molecules, the calculated results show good agreements with those by density functional theory in the energy region ≳100 eV. Furthermore, for all the molecules experimental data on the angular distributions in such energy region are well reproduced by the XPD theory. These intensive studies lead to a rather general rule that the XPD theory is an adequate tool to describe high-energy photoelectron angular distributions for any single oriented molecules.