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Abstract A QTAIM investigation of the [Sb 3 Au 3 Sb 3 ] 3− sandwich complex is consistent with a previous investigation and reveals all of the bond critical points… Click to show full abstract
Abstract A QTAIM investigation of the [Sb 3 Au 3 Sb 3 ] 3− sandwich complex is consistent with a previous investigation and reveals all of the bond critical points ( BCP s) to be closed-shell BCP s with a degree of covalent character. All of the Sb--Au BCP s and Sb--Sb BCP s are found to possess metallicity. From the stress tensor analysis a topological instability in the Sb--Au BCP s and Sb--Sb BCP s is revealed highlighting the need for an improved charge density. The topological instability is removed by using the SR-ZORA method to describe relativistic effects.
Journal Title: Chemical Physics Letters
Year Published: 2017
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