TITLE

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

AUTHOR(S)
van Lenthe, E.; Snijders, J. G.; Baerends, E. J.
PUB. DATE
October 1996
SOURCE
Journal of Chemical Physics;10/15/1996, Vol. 105 Issue 15, p6505
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
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.
ACCESSION #
7649534

 

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