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 $Z$ is discussed in two series of isovalent open-shell diatomic molecules. The parameter $W_{\mathrm{a}}$ 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 $R(Z)Z^k$ scaling law derived for atoms in which $R(Z)$ 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 $W_{\mathrm{a}}$. For high accuracy predictions of parity violating effects in radium fluoride the necessity for systematically improvable correlation calculations is emphasised.

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

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