Two-step method and high-precision calculation of PNC effects in heavy-atom molecules

Anatoly Titov, Nikolai Mosyagin, Aleksander Petrov, and Timur Isaev
[*]
Petersburg Nuclear Physics Institute, St.-Petersburg, Russia

The search for the P,T-parity nonconservation (PNC) effects is of fundamental importance in physics and such experiments are performed on TlF and YbF, and are prepared on PbO and HgH. For preparation and interpretation of these experiments one should calculate electronic densities on the heavy nuclei and other molecular properties which cannot be measured. The generalized RECP (GRECP) method [1] allows one to treat precisely the correlation and relativistic effects in the valence region of molecules with minimal efforts. However, the molecular spinors are smoothed in heavy-atom cores and for calculation of the core properties one should restore correct shapes [2] of four-component spinors in the cores after a two-component molecular GRECP calculation. In the report, the GRECP and restoration methods are presented, which are illustrated on two-step calculation of the PNC effects in YbF, TlF and PbO.

We are grateful to CRDF for the Grant No. RP2-2339-GA-02 and RFBR for the Grant No. 03--03--32335.

[*] http://qchem.pnpi.spb.ru
[1] A.V.Titov, N.S.Mosyagin, Int.J.Quant.Chem. 71,359 (1999)
[2] A.N.Petrov et al., Phys.Rev.Lett., 88, 073001 (2002).