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Identification of a new low energy 1u state in dicopper with resonant four-wave mixing

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Visser Bradley Beck Martin Bornhauser Peter, Knopp Gregor van Bokhoven Jeroen, Marquardt Roberto Gourlaouen Christoph Radi Peter,
Project Spectroscopic characterization of transition metal compounds by degenerate and two-color resonant four-wave mixing
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Original article (peer-reviewed)

Journal Journal of Chemical Physics
Volume (Issue) 147(21)
Page(s) 214308-1 - 214308-10
Title of proceedings Journal of Chemical Physics
DOI 10.1063/1.5006107


The low energy electronic structure of the copper dimer has been re-investigated using non-linear four-wave mixing spectroscopy and high level ab initio calculations. In addition to the measurement of the previously reported A, B and C electronic states, a new state denoted A' is identified with T0 = 20100.4090(16) cm−1 (63Cu2). Rotational analysis of the A'-X (0,0) and (1,0) transitions leads to the assignment of A' 1u. Ab initio calculations present the first theoretical description of the low energy states of the copper dimer in Hund’s case (c) and confirm the experimental assignment. The discovery of this new low energy excited state emphasizes that spin-orbit coupling is significant in states with d-hole electronic configurations and resolves a decades long mystery in the initial assignment of the A state.