Importance of spin-orbit effects on the isomerism profile of Au3: an ab initio study

Two-component relativistic density functional theory combined with high-level ab initio correlation techniques was applied to the study of the electronic structure and isomerism of Au(3). All calculations were performed with accurate small-core shape-consistent relativistic pseudopotentials. Density...

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Bibliographic Details
Published in:The Journal of chemical physics 2007-10, Vol.127 (16), p.164322-164322
Main Authors: Rusakov, Alexander A, Rykova, Elena, Scuseria, Gustavo E, Zaitsevskii, Andréi
Format: Article
Language:English
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Summary:Two-component relativistic density functional theory combined with high-level ab initio correlation techniques was applied to the study of the electronic structure and isomerism of Au(3). All calculations were performed with accurate small-core shape-consistent relativistic pseudopotentials. Density functional theory was used to determine the equilibrium structures of the Au(3) isomers and isomerization path and to estimate the contributions of spin-orbit effects to the ground state electronic energy along the path. The reliability of these estimates was verified through independent many-body multipartitioning perturbation theory calculations. Spin-orbit corrections were used to refine the isomerization energy profile computed by spin-orbit-free coupled cluster methods.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2795710