Relativistically corrected hyperfine structure constants calculated with the regular approximation applied to correlation corrected ab initio theory

Details Relativistically corrected hyperfine structure constants calculated with the regular approximation applied to correlation corrected ab initio theory Relativistically corrected hyperfine structure constants calculated with the regular approximation applied to correlation corrected ab initio theory

Sep 2004

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2004jchph.121.5618f&link_type=abstract

Journal of Chemical Physics, Volume 121, Issue 12, pp. 5618-5622 (2004).

Physics

Chemical Physics

8

Relativistic And Quantum Electrodynamic Effects In Atoms And Molecules, Hyperfine Interactions And Isotope Effects, Jahn-Teller Effect, Ab Initio Calculations, Perturbation Theory, Self-Consistent-Field Methods, Electron Correlation Calculations For Atoms And Ions: Excited States

Scientific paper

The infinite-order regular approximation (IORA) and IORA with modified metric (IORAmm) is used to develop an algorithm for calculating relativistically corrected isotropic hyperfine structure (HFS) constants. The new method is applied to the calculation of alkali atoms Li-Fr, coinage metal atoms Cu, Ag, and Au, the Hg+ radical ion, and the mercury containing radicals HgH, HgCH3, HgCN, and HgF. By stepwise improvement of the level of theory from Hartree-Fock to second-order Møller-Plesset theory and to quadratic configuration interaction theory with single and double excitations, isotropic HFS constants of high accuracy were obtained for atoms and for molecular radicals. The importance of relativistic corrections is demonstrated.

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