Computing photoelectron spectra employing unique continuum functions

Tobias Marx, Sergey I. Bokarev

Research output: Contribution to journalArticlepeer-review

Abstract

Molecular photoelectron spectra are commonly obtained theoretically in Fermi's Golden Rule framework, where the stationary continuum wave function is represented by slowly converging series such as the celebrated partial wave expansion. In this paper, we employ an alternative approach to address the photoionization cross section. While it gives the same cross section as the Golden Rule, this method follows a different route and has a number of advantages. The cross section is computed directly from the probability current density having the (conjugated) Dyson orbital as its source. With this, one arrives at an intuitive interpretation of the photoionization process and avoids employing a long expansion series since the continuum solution is transition-specific and thus unique. We expect this methodology to be particularly beneficial in the case of complexly shaped and delocalized Dyson orbitals.

Original languageEnglish
Article number032806
JournalPhysical Review A
Volume106
Issue number3
DOIs
StatePublished - Sep 2022

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