PNNL

Abstract

Spin–orbit density functional theory method implemented in the NWCHEM program package has been employed with the shape-consistent relativistic effective core potentials to calculate spectroscopic constants (bond lengths, frequencies, and dissociation energies) and estimate spin-orbit effects for 6th (Tl-At)- and 7th (113-117)-row element monohydrides. Results calculated with local density approximation and gradient-corrected approximation of the exchange-correlation functional are usually similar to those of other all-electron relativistic density functional approaches. The spin–orbit effects on the spectroscopic constants are in good agreement with previous two-component coupled-cluster singles and doubles with perturbative triples results calculated with same relativistic effective core potentials and basis sets.