Multireference configuration interaction and coupled cluster study of Gold monosulfide (AuS) including spin–orbit coupling

Kim, Joonghan; Yoon, Kihwan; Shin, Hyuna; Oh, Dakyeung; Lim, Jae S.

doi:10.1080/00268976.2021.1922774

Molecular Physics

2021

DOI: 10.1080/00268976.2021.1922774

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Multireference configuration interaction and coupled cluster study of Gold monosulfide (AuS) including spin–orbit coupling

Joonghan Kim

Kihwan Yoon

Hyuna Shin

et al.

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2024

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Cited by 1 publication

References 42 publications

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Revisiting the global minimum of Au10 clusters

Kim,

Seo,

Park

et al. 2024

The Journal of Chemical Physics

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This study employs high-level quantum chemical calculations to determine the global minimum structure of Au10 clusters definitively. Contrary to previous reports, coupled-cluster singles and doubles with perturbative triples [CCSD(T)] calculations with sizable quadruple-ζ basis sets incorporating the spin–orbit (SO) effect reveal that the planar 10.b structure is the true global minimum for Au10, not the three-dimensional 10.a structure. Two-component spin–orbit density functional theory calculations demonstrate that the SO effect is minimal for most Au10 isomers, except for the 10.f structure. A straightforward diagnostic tool is proposed for identifying Au cluster structures with strong spin–orbit coupling based on 6p orbital occupation. The calculated IR spectra based on Boltzmann averaging the six Au10 isomers show good agreement with recent experimental spectra although minor discrepancies are noted potentially due to interactions with Kr. The results suggest that the transition point to non-planar global minimum structures for Au clusters lies beyond Au10 but is nearby.

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Revisiting the global minimum of Au10 clusters

Kim,

Seo,

Park

et al. 2024

The Journal of Chemical Physics

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show abstract

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Multireference configuration interaction and coupled cluster study of Gold monosulfide (AuS) including spin–orbit coupling

Cited by 1 publication

References 42 publications

Revisiting the global minimum of Au10 clusters

Revisiting the global minimum of Au10 clusters

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