Abstract:
:The high-lying vibrational states of the magnesium dimer (Mg2), which has been recognized as an important system in studies of ultracold and collisional phenomena, have eluded experimental characterization for half a century. Until now, only the first 14 vibrational states of Mg2 have been experimentally resolved, although it has been suggested that the ground-state potential may support five additional levels. Here, we present highly accurate ab initio potential energy curves based on state-of-the-art coupled-cluster and full configuration interaction computations for the ground and excited electronic states involved in the experimental investigations of Mg2. Our ground-state potential unambiguously confirms the existence of 19 vibrational levels, with ~1 cm-1 root mean square deviation between the calculated rovibrational term values and the available experimental and experimentally derived data. Our computations reproduce the latest laser-induced fluorescence spectrum and provide guidance for the experimental detection of the previously unresolved vibrational levels.
journal_name
Sci Advjournal_title
Science advancesauthors
Yuwono SH,Magoulas I,Piecuch Pdoi
10.1126/sciadv.aay4058subject
Has Abstractpub_date
2020-04-03 00:00:00pages
eaay4058issue
14issn
2375-2548pii
aay4058journal_volume
6pub_type
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