The four-component two-particle propagator for the calculation of double-ionization spectra of heavy-element compounds: I. Method

Abstract

To cite this version:Markus Pernpointner. The four-component two-particle propagator for the calculation of doubleionization spectra of heavy-element compounds: I. Method. Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2010, 43 (20) AbstractIn this work we present a new four-component implementation of the two-particle (2p) propagator as a powerful tool for calculating double ionization spectra of systems containing heavy elements.The 2p-propagator approach provides immediate access to the complete final state distribution of doubly ionized systems together with a detailed configurational information of each final state.This information is vital for the analysis of electronic decay processes as radiationless relaxation mechanisms after an initial core hole ionization and for the simulation of Auger spectra. The capabilities of the four-component realization is first demonstrated at the xenon atom and the bromine molecule for which experimental results are available. It turns out that a relativistic treatment is required for an adequate description of the experimental findings. In this first paper we focus on the electronic structure described by the 2p-propagator and will later on apply this method to the calculation of Auger spectra and electronic decay processes in heavy systems. *

Energies and Lifetimes of Levels for Doubly Ionized Xenon and Radon

“…The lifetimes for excited levels obtained by time-resolved spectroscopy and relativistic Hartree-Fock calculations for the emission characteristics of an ultraviolet-visible pulsed multiionic xenon laser [11], photon-ion spectrometer at PE-TRA III for measuring multiple photoionization of Xe q (q = 1-5) ions, and beam-foil technique for ionized neonxenon were reported [12,13]. * corresponding author; e-mail: skabakci@sakarya.edu.tr For doubly ionized xenon, analysis of observations obtained from the atomic spectroscopy works, measurements for radiative lifetimes by the beam-foil spectrum of xenon between 105 and 500 nm, threshold photoelectronthreshold photoelectron coincidence (TPEsCO) spectroscopy and the angular dependence of the UV/VIS and VUV fluorescence on the alignment of Xe II and Xe III ionic states as experimental [14][15][16][17]; and by the fourcomponent two-particle propagator technique and an efficient method of inclusion of the core-valence correlations into configuration interaction (CI) calculations as theoretical [18][19][20] were presented. Garstang reported the results of calculations of the some energy levels and transition probabilities of forbidden lines for a number of atoms and ions of astrophysical or laboratory interest including xenon ions [21].…”

Valence photoelectron spectra of alkali bromides calculated within the propagator theory

“…All calculations have been performed using the fully relativistic one-particle propagator framework RELADC 19,20 implemented in DIRAC10. 21 The calculations for molecules have been carried out in C 2v double-group symmetry.…”

Tracing Ultrafast Electron Dynamics by Modern Propagator Approaches

“…In an ADC(n) scheme, all contributions up to n-th order are described consistently. For the treatment of systems containing heavy elements, the one-and two-particle ADC scheme has been extended to the fourcomponent framework [40,41] required for a consistent description of scalar relativistic, spin-orbit and electron correlation effects for systems containing heavy elements.…”