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• W2022250032 endingPage "164322" @default.
• W2022250032 startingPage "164322" @default.
• W2022250032 abstract "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 Au3. All calculations were performed with accurate small-core shape-consistent relativistic pseudopotentials. Density functional theory was used to determine the equilibrium structures of the Au3 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." @default.
• W2022250032 created "2016-06-24" @default.
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• W2022250032 date "2007-10-28" @default.
• W2022250032 modified "2023-10-03" @default.
• W2022250032 title "Importance of spin-orbit effects on the isomerism profile of Au3: An <i>ab initio</i> study" @default.
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• W2022250032 doi "https://doi.org/10.1063/1.2795710" @default.
• W2022250032 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17979353" @default.
• W2022250032 hasPublicationYear "2007" @default.
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