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

摘要

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.