THE ZERO-ORDER REGULAR APPROXIMATION FOR RELATIVISTIC EFFECTS - THE EFFECT OF SPIN-ORBIT-COUPLING IN CLOSED-SHELL MOLECULES

Authors
VANLENTHE E SNIJDERS JG BAERENDS EJ
Citation
E. Vanlenthe et al., THE ZERO-ORDER REGULAR APPROXIMATION FOR RELATIVISTIC EFFECTS - THE EFFECT OF SPIN-ORBIT-COUPLING IN CLOSED-SHELL MOLECULES, The Journal of chemical physics, 105(15), 1996, pp. 6505-6516
Citations number
51
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
105
Issue
15
Year of publication
1996
Pages
6505 - 6516
Database
ISI
SICI code
0021-9606(1996)105:15<6505:TZRAFR>2.0.ZU;2-1
Abstract
In this paper we will calculate the effect of spin-orbit coupling on p roperties of closed shell molecules, using the zero-order regular appr oximation to the Dirac equation. Results are obtained using density fu nctionals including density gradient corrections. Close agreement with experiment is obtained for the calculated molecular properties of a n umber of heavy element diatomic molecules. (C) 1996 American Institute of Physics.