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A superatomic molecule under the spin‐orbit coupling: Insights from the electronic properties in the thiolate‐protected Au 38 (SR) 24 cluster
Author(s) -
MuñozCastro Alvaro
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25508
Subject(s) - spin–orbit interaction , chemistry , diatomic molecule , cluster (spacecraft) , atomic physics , molecule , spin (aerodynamics) , electronic structure , ionization energy , coupling (piping) , electron , ionization , physics , molecular physics , computational chemistry , ion , condensed matter physics , materials science , quantum mechanics , organic chemistry , computer science , metallurgy , thermodynamics , programming language
The role of the spin‐orbit coupling in Au 38 (SR) 24 , as a representative case for a superatomic molecules is studied to offer a complete view of the relativistic effect in heavy elements clusters. ItsAu 23 9 +core can be described in as an analog to a diatomic molecule, such as F 2 , allowing the electronic structure to be depicted in terms of the D ∞h point group. First, we showed the electronic structure under the spin‐orbit framework using total angular momentum representations ( j = ℓ ± s ; spinors ), which allows us to characterize the expected splitting of certain levels derived from the cluster core . Accordingly, the optical properties are evaluated under spin‐orbit coupling regime, revealing differences in the low‐energy region of the absorption spectrum. Lastly, the variation of electron affinity (EA) and ionization potential (IP) properties is evaluated. This reveals characteristic consequences of the inclusion of spin‐orbit coupling in Au 38 (SR) 24 , as a bridge to larger thiolate‐protected gold clusters.