Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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All-Electron Relativistic SCF Calculations for Light Atoms and Diatomic Molecules; Correct Nonrelativistic Limit Calculations with a Relativistic Method

  • Baeck, Kyoung-Koo (Department of Chemistry, Kangnung National University) ;
  • Lee, Yoon-Sup (Department of Chemistry and Center for Molecular Science, Korea Advanced Institute of Science and Technology)
  • Published : 1991.12.20
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Abstract

Procedures to perform reliable relativistic self-consistent-field (RSCF) calculations are described. Using light atoms and molecules, it is demonstrated that the present method always yields correct nonrelativistic limit by employing a sufficiently large value for the speed of light in RSCF calculations. Many problems associated with analytic expansions of the Dirac equations can be computationally avoided by kinetically balancing the basis sets for large and small component spinors. Results of RSCF calculations for Ne, Kr, $H_2$, and LiH indicate very small relativistic effects for these systems as expected. Trends found is these molecules, however, may be useful in understanding relativistic effects for molecules with similar valence electronic structures and heavier atoms.

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