Communication: Coupled-cluster interpretation of the photoelectron spectrum of ${\rm Au}_{3}^{-}$ Au 3−

Abstract

We use the scalar relativistic ionized equation-of-motion coupled-cluster approaches, correlating valence and semi-core electrons and including up to 3-hole-2-particle terms in the ionizing operator, to investigate the photoelectron spectrum of Au₃⁻. We provide an accurate assignment of peaks and shoulders in the experimental photoelectron spectrum of Au₃⁻ for the first time.

Spin–orbit effects in optical spectra of gold–silver trimers

“…9,10 Both species are found to adopt D Nh symmetry, and a detailed analysis of the photoelectron spectrum of Au 3 À has recently been presented. 11 In contrast, the cations are not subject to Jahn-Teller distortions due to their closed-shell configurations. Their D 3h symmetry is confirmed by several theoretical studies and one experimental study.…”

Coupled cluster Green's function-Past, Present, and Future

“…This is justifiable when we consider that electron ionization, attachment, and excitation process can result in potential energy landscapes that are very different from their parent surface, as abstractly illustrated in Fig. 5 8,9,14,33,103 . Techniques such as extended x-ray absorption fine structure, x-ray photoelectron diffraction, and core-level photoelectron spectroscopy are just some experimental means of analyzing structural and dynamical traits unique to molecules and characterizing regions of spectra known as fingerprint regions.…”

“…n |n n| = 1, we can further rewrite Eq (8). asG(r, t; r , t ) = n r|e − i h H(t−t ) |n n|r = n r|n n|r e − i h En(t−t ) = n ψ n (r)ψ * n (r )e − i h En(t−t ) ,…”