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 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.
Rusakov
Alexander A
AA
Chemistry Department, Moscow State University, Moscow 119992, Russia. ar9@rice.edu
Rykova
Elena
E
Scuseria
Gustavo E
GE
Zaitsevskii
Andréi
A