Interatomic Coulombic decay following resonant core excitation of Ar in argon dimer

Abstract

A scheme utilizing excitation of core electrons followed by the resonant-Auger - interatomic Coulombic decay (RA-ICD) cascade was recently proposed as a means of controlling the generation site and energies of slow ICD electrons. This control mechanism was verified in a series of experiments in rare gas dimers. In this article, we present fully ab initio computed ICD electron and kinetic energy release spectra produced following 2p(3/2) → 4s, 2p(1/2) → 4s, and 2p(3/2) → 3d core excitations of Ar in Ar2. We demonstrate that the manifold of ICD states populated in the resonant Auger process comprises two groups. One consists of lower energy ionization satellites characterized by fast interatomic decay, while the other consists of slow decaying higher energy ionization satellites. We show that accurate description of nuclear dynamics in the latter ICD states is crucial for obtaining theoretical electron and kinetic energy release spectra in good agreement with the experiment.

Inner-shell photoionization and core-hole decay of Xe and XeF2

“…90 ICD generally refers to slow electrons ejected in a decay process from well-separated atomic sites such as a rare-gas dimer, although ICD-like transitions in XeF 2 have been discussed in Refs. 13 and 14.…”

A comprehensive study of Interatomic Coulombic Decay in argon dimers: Extracting R-dependent absolute decay rates from the experiment

“…[31]). The potential energy curves of the remaining ionization satellites and the final two-site dicationic states of Ar 2 were computed using the configuration interaction singles doubles (CISD) method as implemented in the GAMESS-US package [32,33].…”

Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes

“…6 For Auger recombination, Interatomic Coulombic Decay (ICD) is a hot topic nowadays in the literature because the process can be highly efficient when the excited ion has many neighbors and ICD leads to many examples of fragmentation. [7][8][9][10][11] The simplest approach for modeling these processes is to use straightforward classical probability theory. 1,2,12 While the processes above have a bath of electronic states which leads to a certain amount of electronic friction and a lack of coherence, a second class of non-adiabatic processes involves only a minimal number of electronic states.…”