TY - GEN

T1 - P,T-parity violation effects in polar heavy-atom molecules

AU - Titov, A. V.

AU - Mosyagin, N. S.

AU - Petrov, A. N.

AU - Isaev, T. A.

AU - DeMille, D. P.

N1 - Conference code: 9

PY - 2006

Y1 - 2006

N2 - Investigation of P,T-parity nonconservation (PNC) phenomena is of fundamental importance for physics. Experiments to search for PNC effects have been performed on TlF and YbF molecules and are in progress for PbO and PbF molecules. For interpretation of molecular PNC experiments it is necessary to calculate those needed molecular properties which cannot be measured. In particular, electronic densities in heavy-atom cores are required for interpretation of the measured data in terms of the P,T-odd properties of elementary particles or P,T-odd interactions between them. Reliable calculations of the core properties (PNC effect, hyperfine structure etc., which are described by the operators heavily concentrated in atomic cores or on nuclei) usually require accurate accounting for both relativistic and correlation effects in heavy-atom systems. In this paper, some basic aspects of the experimental search for PNC effects in heavy-atom molecules and the computational methods used in their electronic structure calculations are discussed. The latter include the generalized relativistic effective core potential (GRECP) approach and the methods of nonvariational and variational one-center restoration of correct shapes of four-component spinors in atomic cores after a two-component GRECP calculation of a molecule. Their efficiency is illustrated with calculations of parameters of the effective P,T-odd spin-rotational Hamiltonians in the molecules PbF, HgF; YbF; BaF, TlF, and PbO.

AB - Investigation of P,T-parity nonconservation (PNC) phenomena is of fundamental importance for physics. Experiments to search for PNC effects have been performed on TlF and YbF molecules and are in progress for PbO and PbF molecules. For interpretation of molecular PNC experiments it is necessary to calculate those needed molecular properties which cannot be measured. In particular, electronic densities in heavy-atom cores are required for interpretation of the measured data in terms of the P,T-odd properties of elementary particles or P,T-odd interactions between them. Reliable calculations of the core properties (PNC effect, hyperfine structure etc., which are described by the operators heavily concentrated in atomic cores or on nuclei) usually require accurate accounting for both relativistic and correlation effects in heavy-atom systems. In this paper, some basic aspects of the experimental search for PNC effects in heavy-atom molecules and the computational methods used in their electronic structure calculations are discussed. The latter include the generalized relativistic effective core potential (GRECP) approach and the methods of nonvariational and variational one-center restoration of correct shapes of four-component spinors in atomic cores after a two-component GRECP calculation of a molecule. Their efficiency is illustrated with calculations of parameters of the effective P,T-odd spin-rotational Hamiltonians in the molecules PbF, HgF; YbF; BaF, TlF, and PbO.

KW - ELECTRIC-DIPOLE MOMENT

KW - EFFECTIVE CORE POTENTIALS

KW - YBF MOLECULE

KW - THALLIUM FLUORIDE

KW - AB-INITIO

KW - P-ODD

KW - T-ODD

KW - QUANTUM-CHEMISTRY

KW - WEAK INTERACTIONS

KW - HYPERFINE INTERACTION

M3 - статья в сборнике материалов конференции

SN - 1-4020-4527-1

T3 - Progress in Theoretical Chemistry and Physics

SP - 253

EP - 283

BT - RECENT ADVANCES IN THE THEORY OF CHEMICAL AND PHYSICAL SYSTEMS

A2 - Julien, JP

A2 - Maruani, J

A2 - Mayou, D

A2 - Wilson, S

A2 - DelgadoBarrio, G

PB - Springer Nature

Y2 - 25 September 2004 through 30 September 2004

ER -