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

23rd International Conference on Spectral Line Shapes

Urbaczyk, T.^1 ; Kronicki, M.^2 ; Strojecki, M.^3 ; Pashov, A.^4 ; Kdziorski, A.^5 ; Zuchowski, P.^5 ; Koperski, J.^1

Smoluchowski Institute of Physics, Jagiellonian University, prof. S. Lojasiewicza 1DUMMY, Kraków

30-348, Poland^1

Institute of Theoretical Physics and Astrophysics, University of Gdansk, Wita Stwosza 57, Gdask

80-952, Poland^2

Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8, Kraków

30-239, Poland^3

Department of Physics, Sofia University, 5 James Bourchier Boulevard, Sofia

1164, Bulgaria^4

Institute of Physics, Nicolaus Copernicus University, Grudziadzka 5/7, Toru

87-100, Poland^5

关键词: Ab initio;    Ab initio calculations;    Dispersed emissions;    Electronic energy state;    Interatomic potential;    Inverted perturbation approach;    Van der Waals complex;    Van der Waals dimer;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/810/1/012018/pdf
DOI  :  10.1088/1742-6596/810/1/012018

来源: IOP

【 摘 要 】

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 Hg2and Cd2van 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 Hg2or Cd2.