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The zero‐order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules
1996
Journal of Chemical Physics
Preserved Fulltext
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.
doi:10.1063/1.472460
fatcat:6mjai2oo2rggvcr4loj37gy2em