Toolbox approach for quasi-relativistic calculation of molecular properties for precision tests of fundamental physics.

Abstract

A generally applicable approach for the calculation of relativistic properties described by one-electron operators within a two-component wave function approach is presented. The formalism is explicitly evaluated for the example of quasirelativistic wave functions obtained within the zeroth order regular approximation (ZORA). The wide applicability of the scheme is demonstrated for the calculation of parity (P) and time-reversal (T ) symmetry violating properties, which are important for searches of physics beyond the standard model of particle physics. The quality of the ZORA results is shown exemplarily for the molecules RaF and TlF by comparison with data from four-component calculations as far as available. Finally, the applicability of RaF in experiments that search for P,T-violation not only in the electronic but also in the quark sector is demonstrated.