Ab initio calculations of spin-orbit coupling for heavy-metal containing radicals
Cheng, Lan
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https://hdl.handle.net/2142/91398
Description
Title
Ab initio calculations of spin-orbit coupling for heavy-metal containing radicals
Author(s)
Cheng, Lan
Issue Date
2016-06-22
Keyword(s)
(Hyper)fine structure, tunneling
Abstract
The perturbative treatment of spin-orbit coupling (SOC) on top of scalar-relativistic calculations is a cost-effective alternative to rigorous fully relativistic calculations. In this work the applicability of the perturbative scheme in the framework of spin-free exact two-component theory is demonstrated with calculations of SO splittings and SOC contributions to molecular properties in small heavy-metal containing radicals, including AuO, AuS, and ThO$^+$. The equation of motion coupled cluster techniques have been used to accurately account for the electron-correlation effects in these radicals, and basis-set effects are carefully analyzed. The computed results are compared with experimental measurements for SO splittings and dipole moments when available.
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