title: Coupled-cluster interpretation of the photoelectron spectrum of Ag3 (.).
abstract: We use the scalar relativistic ionized equation-of-motion coupled-cluster (IP-EOMCC) approaches to investigate the photoelectron spectrum of Ag3 (-), examining the effects of basis set, number of correlated electrons, level of applied theory including up to 3-hole-2-particle terms, and geometry relaxation. By employing an IP-EOMCC-based extrapolation scheme, we are able to provide an accurate interpretation and complete assignment of peaks and other key features in the experimentally observed spectra, including electron binding energies as high as about 6.5 eV.
authors: Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA.
authors: Nicholas P
authors: NP
authors: Bauman
authors: Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA.
authors: Jared A
authors: JA
authors: Hansen
authors: Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA.
authors: Piotr
authors: P
authors: Piecuch