DOI: 10.1063/1.472460 ISSN:
The zero-order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules
E. van Lenthe, J. G. Snijders, E. J. Baerends- Physical and Theoretical Chemistry
- General Physics and Astronomy
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.