## Files in this item

FilesDescriptionFormat

application/pdf

1993.pdf (13kB)
AbstractPDF

## Description

 Title: Ab initio calculations of spin-orbit coupling for heavy-metal containing radicals Author(s): Cheng, Lan Subject(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. Issue Date: 2016-06-22 Publisher: International Symposium on Molecular Spectroscopy Genre: Conference Paper/Presentation Type: Text Language: En URI: http://hdl.handle.net/2142/91398 Rights Information: Copyright 2016 by the authors Date Available in IDEALS: 2016-08-22
﻿