The zero-order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules

van Lenthe, E.; Snijders, J. G.; Baerends, E. J.
October 1996
Journal of Chemical Physics;10/15/1996, Vol. 105 Issue 15, p6505
Academic Journal
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. © 1996 American Institute of Physics.


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