Calculation of the P- and T-odd spin-rotational Hamiltonian of the PbF molecule

Kozlov, M. G.; Fomichev, V. I.; Dmitriev, Yu. Yu.; Labzovsky, L.N.; Титов, А. В.

doi:10.1088/0022-3700/20/19/007

Cited by 88 publications

(106 citation statements)

References 14 publications

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“…This is the T,P-odd interaction which mixes states of opposite parity in atoms and molecules [16,17]. Relativistic Hamiltonian of the interaction is given by the following expression [16,20,21]:…”

Section: Theorymentioning

confidence: 99%

Enhanced effect of CP -violating nuclear magnetic quadrupole moment in a HfF+ molecule

2017

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HfF+ cation is a very promising system to search for the electron electric dipole moment (EDM), and corresponding experiment is carried out by E. Cornell group. Here we theoretically investigate the cation to search for another T,P-odd effect -the nuclear magnetic quadrpole moment (MQM) interaction with electrons. We report the first accurate ab initio relativistic electronic structure calculations of the molecular parameter WM =0.494 1033 Hz e cm 2 that is required to interpret the experimental data in terms of the MQM of Hf nucleus. For this we have implemented and applied the combined Dirac-Coulomb(-Gaunt) and relativistic effective core potential approaches to treat electron correlation effects from all of the electrons and to take into account high-order correlation effects using the coupled cluster method with single, double, triple and noniterative quadruple cluster amplitudes, CCSDT(Q). We discuss interpretation of the MQM effect in terms of the strength constants of T,P-odd nuclear forces, proton and neutron EDM, QCD parameter θ and quark chromo-EDM.

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Section: Theorymentioning

confidence: 99%

Enhanced effect of CP -violating nuclear magnetic quadrupole moment in a HfF+ molecule

2017

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“…Recently, the E eff value for the 3 ∆ 1 state was estimated in the scalar-relativistic approximation by Meyer et al [16] and the method used for calculation of E eff is close in essence to that developed by us earlier [17] and applied to first two-step calculations of the PbF molecule [14,17]. In the present work, a more reliable value of E eff is calculated using the advanced two-step techniques developed by us later [18,19,20,21] is not the ground state, its radiative lifetime is also required.…”

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confidence: 91%

“…It is presented by the expression E eff = W d |Ω|, where W d is a parameter of the P,T-odd molecular Hamiltonian that is given in Refs. [4,14,15] …”

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confidence: 99%

Theoretical study ofHfF+in search of the electron electric dipole moment

et al. 2007

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We report first ab initio relativistic correlation calculations of potential curves for ten low-lying electronic states, effective electric field on the electron and hyperfine constants for the 3 ∆1 state of cation of a heavy transition metal fluoride, HfF + , that is suggested to be used as the working state in experiments to search for the electric dipole moment of the electron. It is shown that HfF + has deeply bound 1 Σ + ground state, its dissociation energy is De = 6.4 eV. The 3 ∆1 state is obtained to be the relatively long-lived first excited state lying about 0.2 eV higher. The calculated effective electric field E eff = W d |Ω| acting on an electron in this state is 5.84 × 10 24 Hz/(e·cm).

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“…A very useful semiempirical expression for K ∼ α 2 Z 3 is proposed in [20] that is well working for s, p electrons though it is questionable for f electrons. E eff is given by [21][22][23]):…”

Section: Methodsmentioning

confidence: 99%

Enhancement of the electron electric dipole moment in Eu2+

et al. 2011

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Towards the search of electron electric dipole moment: correlation calculations of the P,T-violation effect in the Eu ++ cation. Recently the Eu0.5Ba0.5TiO3 solid was suggested as a promising candidate for experimental search of the electron electric dipole moment. To interpret the results of this experiment one should calculate the effective electric field acting on an unpaired (spin-polarized) electrons of europium cation in the crystal because the value of this field cannot be measured experimentally. The Eu ++ cation is considered in the paper in the uniform external electric field Eext as our first and simplest model simulating the state of europium in the crystal. We have performed high-level electronic structure correlation calculation using coupled clusters theory (and scalar-relativistic approximation for valence and outer core electrons at the molecular pseudopotential calculation stage that is followed by the four-component spinor restoration of the core electronic structure) to evaluate the enhancement coefficient K = E eff /Eext (where Eext is the applied external electric field and E eff is the induced effective electric field acting on an unpaired electron in Eu ++ ). A detailed computation analysis is presented. The calculated value of K is -4.6.

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Calculation of the P- and T-odd spin-rotational Hamiltonian of the PbF molecule

Cited by 88 publications

References 14 publications

Enhanced effect of CP -violating nuclear magnetic quadrupole moment in a HfF+ molecule

Enhanced effect of CP -violating nuclear magnetic quadrupole moment in a HfF+ molecule

Theoretical study ofHfF+in search of the electron electric dipole moment

Enhancement of the electron electric dipole moment in Eu2+

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