Journal of Chemical Physics, Vol.105, No.15, 6505-6516, 1996
The Zero-Order Regular Approximation for Relativistic Effects - The Effect of Spin-Orbit-Coupling in Closed-Shell Molecules
In this paper we will calculate the effect of spin-orbit coupling on properties of closed shell molecules, using the zero-order regular approximation to the Dirac equation. Results are obtained using density functionals including density gradient corrections. Close agreement with experiment is obtained for the calculated molecular properties of a number of heavy element diatomic molecules.
Keywords:EFFECTIVE CORE POTENTIALS;CONFIGURATION-INTERACTION;HEAVY-ELEMENTS;EXCITED-STATES;DIPOLE-MOMENTS;EXTENSION;ENERGY;HAMILTONIANS;IODINE;AU2