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.
- Received 30 October 2016
DOI:https://doi.org/10.1103/PhysRevLett.118.023002
© 2017 American Physical Society
Physics Subject Headings (PhySH)
Synopsis
Golden Mystery Solved
Published 10 January 2017
A long-standing discrepancy between experiments and theory concerning the electronic properties of gold has now been resolved.
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