Abstract
The determination of photoionisation cross-sections using the Kohn-Sham wave functions from accurate density functional theory (DFT) calculations is considered. The continuum electrons wave function is specified by its momentum measurable in the detector rather than fixed angular momentum and energy. The method is applied to the test case of a water molecule, where the DFT calculations show excellent agreement to experiment in the ionisation energies if a vertical transition is considered. The continuum electron is described by an analytical wave function and the matrix elements are calculated in both in length and velocity form of the dipole operator. The cross-sections agree well with the experiment in particular for the velocity form.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
