English

Electron correlation and nuclear charge dependence of parity-violating properties in open-shell diatomic molecules

Chemical Physics 2013-04-09 v2 Atomic Physics

Abstract

The scaling of nuclear spin-dependent parity violating effects with increasing nuclear charge ZZ is discussed in two series of isovalent open-shell diatomic molecules. The parameter WaW_\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)ZkR(Z) Z^k scaling law derived for atoms in which R(Z)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 WaW_\mathrm{a}. 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