title: Relativistic Coupled Cluster Calculations with Variational Quantum Electrodynamics Resolve the Discrepancy between Experiment and Theory Concerning the Electron Affinity and Ionization Potential of Gold.
abstract: The first ionization potential (IP) and electron affinity (EA) of the gold atom have been determined to an unprecedented accuracy using relativistic coupled cluster calculations up to the pentuple excitation level including the Breit and QED contributions. We reach meV accuracy (with respect to the experimental values) by carefully accounting for all individual contributions beyond the standard relativistic coupled cluster approach. Thus, we are able to resolve the long-standing discrepancy between experimental and theoretical IP and EA of gold.
authors.affiliation: Centre for Theoretical Chemistry and Physics, New Zealand Institute for Advanced Study, Massey University Auckland, Private Bag 102904, 0745 Auckland, New Zealand.|Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Mlynská dolina, 84104 Bratislava, Slovakia.
authors.forename: L F
authors.initials: LF
authors.lastname: Pašteka
authors.affiliation: School of Chemistry, Tel Aviv University, 6997801 Tel Aviv, Israel.
authors.forename: E
authors.initials: E
authors.lastname: Eliav
authors.affiliation: Van Swinderen Institute for Particle Physics and Gravity, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands.
authors.forename: A
authors.initials: A
authors.lastname: Borschevsky
authors.affiliation: School of Chemistry, Tel Aviv University, 6997801 Tel Aviv, Israel.
authors.forename: U
authors.initials: U
authors.lastname: Kaldor
authors.affiliation: Centre for Theoretical Chemistry and Physics, New Zealand Institute for Advanced Study, Massey University Auckland, Private Bag 102904, 0745 Auckland, New Zealand.
authors.forename: P
authors.initials: P
authors.lastname: Schwerdtfeger