Electron correlation and nuclear charge dependence of parity-violating properties in open-shell diatomic molecules
Abstract
The scaling of nuclear spin-dependent parity violating effects with increasing nuclear charge is discussed in two series of isovalent open-shell diatomic molecules. The parameter characterising the strength of parity violation in diatomic molecules is calculated in the framework of the zeroth-order regular approximation (ZORA) and found to be in good agreement with the scaling law derived for atoms in which represents a relativistic enhancement factor. The influence of electron correlation is studied on the molecular level, with spin-polarisation effects being conveniently accounted for by a previously established approximate relation between the hyperfine coupling tensor and . For high accuracy predictions of parity violating effects in radium fluoride the necessity for systematically improvable correlation calculations is emphasised.
Keywords
Cite
@article{arxiv.1206.6013,
title = {Electron correlation and nuclear charge dependence of parity-violating properties in open-shell diatomic molecules},
author = {T. A. Isaev and R. Berger},
journal= {arXiv preprint arXiv:1206.6013},
year = {2013}
}
Comments
17 pages, 2 figures, 4 tables; Results for copernicium hydride (CnH) added and included in figure 2, additional reference included, details concerning basis sets added and corrected, minor changes in text, tables and figures, typos corrected