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Importance of Spin–Orbit Coupling for the Assignment of the Photodetachment Spectra of AuX 2 − (X=Cl, Br, and I)
Author(s) -
Mishra Sabyashachi,
Vallet Valerie,
Domcke Wolfgang
Publication year - 2006
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200500554
Subject(s) - spectral line , spin–orbit interaction , atomic physics , chemistry , coupling (piping) , spin (aerodynamics) , ion , analytical chemistry (journal) , physics , materials science , nuclear physics , organic chemistry , metallurgy , chromatography , astronomy , thermodynamics
Recently, photodetachment spectra of AuX 2 − , X=Cl, Br, and I, have been reported [D. Schröder et al., Angew. Chem. Int. Ed. 2003 , 42 , 311] followed by a scalar‐relativistic theoretical study of the assignment of these spectra [B. Dai, J. Yang, Chem. Phys. Lett. 2003 , 379 , 512]. Herein, the photodetachment spectra of the title molecules are reassigned, taking spin–orbit coupling into account and employing relativistic‐effective core potentials for gold and the halogen atoms. The composition of the AuX 2 electronic states are further analyzed in terms of scalar‐relativistic electronic states. The relevance of spin–orbit coupling in the spectroscopy of heavy elements is emphasized by comparing the results of this work with experiment and with other scalar‐relativistic theoretical studies.