Interatomic potentials of van der Waals dimers Hg2 and Cd2: probing discrepancies between theory and experiment

T. Urbańczyk , Marek Krośnicki , M. Strojecki , A. Pashov , A. Kędziorski , P. Żuchowski , J. Koperski


Results of new all-electron ab initio calculations and revisit of experimental studies of the interatomic potentials of lower-lying ungerade excited and ground electronic energy states of the Hg2 and Cd2 van der Waals complexes are used as probes of discrepancies between theory and experiment. From simulations of the previously and presently measured LIF excitation and dispersed emission spectra new analytical representations of the excited- and the ground-state interatomic potentials are proposed. An inverted perturbation approach was also used to improve the studied interatomic potentials. The comparison of the new ab-initio calculated potentials with the results of the analyses illustrates an improve theory-to-experiment agreement for such a demanding system like Hg2 or Cd2.
Author T. Urbańczyk
T. Urbańczyk,,
, Marek Krośnicki (FMPI / ITPA)
Marek Krośnicki,,
- Institute of Theoretical Physics and Astrophysics
, M. Strojecki
M. Strojecki,,
, A. Pashov
A. Pashov,,
, A. Kędziorski
A. Kędziorski,,
, P. Żuchowski
P. Żuchowski,,
, J. Koperski
J. Koperski,,
Journal seriesJournal of Physics - Conference Series, ISSN 1742-6588 [1742-6596], (0 pkt)
Issue year2017
Publication size in sheets0
Languageen angielski
LicenseJournal (articles only); published final; Uznanie Autorstwa (CC-BY); with publication
Score (nominal)0
ScoreMinisterial score = 0.0, 12-03-2018, ArticleFromJournal
Ministerial score (2013-2016) = 0.0, 12-03-2018, ArticleFromJournal - za mała objętość w arkuszach wydawniczych: 0.0
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