Download Specialization: 010700/02 Physics of atoms and molecules

Specialization: 010700/02 Physics of atoms and molecules
Curriculum: 32 Quantum mechanics of atoms, molecules and rigid bodies
Supervisor of the curriculum: prof., Dr. of Science Yu.Yu. Dmitriev
Division of quantum mechanics
Scientific advisers: Candidate of Science, A.N. Petov
Reviewer: Candidate of Science, N.S. Mosyagin
Coupled cluster calculation of spectroscopic
and P,T-odd constants on PbF ground state
Baklanov Kirill Igorevich
This master's thesis is devoted to the study of spectroscopic and P,T-odd properties for
the ground state of PbF molecule.
In this paper the ab initio calculations are carried out by means of the relativistic coupled
cluster method including single and double cluster amplitudes (RCC-SD) of the effective electric
field (E_{eff}) interacting with electric dipole moment of the electron (eEDM), hyperfine
splitting constants, P-odd and spectroscopic constants for the PbF molecule. Two series of
calculations are performed. In the first only the correlation of the valence electrons is taken into
account. In the second the correlation of 5s5p5d core electrons of lead and 1s electrons of
fluorine are taken into account as well. The difference between the results of these two series is
adjusted for the accounting of core electrons correlation. The values obtained by the
configuration interaction calculations, allowing for the valence electrons correlation, and
adjusted to the core electrons correlation are considered as a final result of the calculations.
This calculation scheme was first proposed by the research team and has shown its
efficiency in calculation of the number of systems. As a result, the E_{eff}was found to be 37
GV/ cm. In the calculations performed earlier, where core electrons correlations were neglected,
has been received (less accurate) value of 33 GV cm. The values obtained for the hyperfine
splitting constants differ from the experimental one within two per cent, A_{||}= 10 262 MHz,
(the experimental value is A_{||}= 10 147 MHz).
New theoretical values are most accurate to date. For the first time the largest and most
accurate value for the effective electric field has been obtained that confirms the use of PbF
molecule in electron electric-dipole-moment-search experiments.
The list of publications:
1. K.I. Baklanov, A.N. Petrov, A.V. Titov and M.G. Kozlov, Phys. Rev. A 82, 060501(R)
(2010).
2.
K.I. Baklanov, A.N. Petrov, A.V. Titov and M.G. Kozlov «Towards electron electricdipole-moment search. Theoretical study of the PbF molecule», theses and reports of the
Third Workshop on Precision Physics and Fundamental Physical Constants (2010).