Photoionization of the water molecule with XCHEM

We have evaluated total and partial photoionization cross sections, β asymmetry parameters, and molecular frame photoelectron angular distributions (MFPADs) of the water molecule by using the XCHEM methodology. This method accounts for electron correlation in the electronic continuum, which is crucial to describe Feshbach resonances and their autoionization decay. We have identified a large number of Feshbach resonances, some of them previously unknown, in the region between 12.2 and 18.7 eV, for which we provide energy positions and widths. Many of these resonances lead to pronounced peaks in the photoionization spectra, some of them remarkably wide (up to 0.2 eV, for resonances converging to the third ionization threshold), which should be observable in high-energy resolution experiments. We show that, in the vicinity of these peaks, both asymmetry parameters and MFPADs vary very rapidly with photoelectron energy, which, as in atoms and simpler molecules, reflects the interference between direct ionization and autoionization, which is mostly driven by electron correlation.