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  • Title: Importance of spin-orbit effects on the isomerism profile of Au3: an ab initio study.
    Author: Rusakov AA, Rykova E, Scuseria GE, Zaitsevskii A.
    Journal: J Chem Phys; 2007 Oct 28; 127(16):164322. PubMed ID: 17979353.
    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 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.
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