While nonrelativistic calculations of structures and spectra of metal complexes comprised of light atom system yield fairly reliable results; it is not the case, in general, of their heavy atom counterparts, principally due to the increasing importance of relativistic effects. Some of these effects are included in calculations that incorporate relativistic effective core potentials (RECPs), but they neglect to incorporate spin-orbit coupling effects. To address this, a spin orbit operator was incorporated in the present calculations using the spin-orbit configuration interaction method. The importance of spin-orbit interactions is shown through electronic state calculations of two neutral heavy transition-metal complexes, OsOCl4 and RuOCl4. Comparisons were made between calculations based on nonrelativistic and relativistic couplings of electrons. The larger spin orbit-coupling effect in the heavier OsOCl4 molecule leads to significantly larger electronic state separations in comparison to RuOCl4.

Ab initio calculations of electronic structures and spectra of OsOCl4 and RuOCl4 using the spin-configuration interaction method

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.