Calculation of the parity- and time-reversal-violating interaction in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msup><mml:mrow /><mml:mn>225</mml:mn></mml:msup></mml:math>RaO

Kudashov, A. D.; Petrov, A. N.; Skripnikov, L. V.; Mosyagin, N. S.; Титов, А. В.; Flambaum, V. V.

doi:10.1103/physreva.87.020102

Cited by 40 publications

(47 citation statements)

References 27 publications

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“…There are no obvious reasons to expect that further enlargement of the basis set and accounting for quadruples amplitudes will influence the results by more than 5%. Taking into account our previous findings for RaO [45], X(RaF) ≈ 0.6 · X(RaO), making RaF less sensitive to T,P−odd effects associated with the Schiff moment than RaO. HFS constants of 223 Ra + were [58,59] 3404 (2) 57 (8) 667 (2) computed to demonstrate the accuracy of our approach and, as seen from Table III, one might safely assume 10% theoretical uncertainty of our final results (our value of A( 2 P 3/2 ) is within the error margin of the experimental one).…”

Section: Resultsmentioning

confidence: 99%

“…Second, a nonvariational restoration procedure is employed [25] to recover the valence wave function in the inner core region of a heavy atom. The two-step approach has been used in various calculations of AiC properties [11,26,[41][42][43][44][45][46] and has proven to be a reliable source of theoretical data for experimental investigations [47]. The GRECP from Ref.…”

Section: Electronic Structure Calculationsmentioning

confidence: 99%

“…The magnetic moment µ = 0.271 (in nuclear magnetons) and the nuclear spin I = 3/2 were implied for the 223 Ra nucleus. Basis sets (20s,20p,10d,8f,5g)/[6s,8p,4d,2f,1g] [45] and (10s,5p,2d)/[4s,3p,2d] (aug-cc-pVDZ basis set [61]) were used for Ra and F, respectively, except when computing basis set enlargement corrections, in which case basis sets (15s,15p,10d,8f,5g) and (11s,6p,3d,2f) (uncontracted aug-cc-pVTZ [61]) were used. Also in atomic calculations of 223 Ra + basis set (20s,20p,10d,8f,5g)/[6s,8p,5d,5f,1g] was employed.…”

Section: Electronic Structure Calculationsmentioning

confidence: 99%

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Ab initiostudy of radium monofluoride (RaF) as a candidate to search for parity- and time-and-parity–violation effects

et al. 2014

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Relativistic ab initio calculations have been performed to assess the suitability of RaF for experimental search of P− and T,P−violating interactions. The parameters of P− and T,P−odd terms of the spin-rotational Hamiltonian have been calculated for the 2 Σ electronic ground state of 223 RaF molecule. They include the Wa parameter, which is critical in experimental search for nuclear anapole moment and the parameters W d and WSP required to obtain restrictions on the electric dipole moment of the electron and T,P−odd scalar−pseudoscalar interactions, respectively. The parameter X corresponding to the "volume effect" in the T,P−odd interaction of the 223 Ra nuclear Schiff moment with electronic shells of RaF has also been computed. Spectroscopic and hyperfine structure constants for 223 RaF and 223 Ra + have been computed as well, demonstrating the accuracy of the methods employed.

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Section: Resultsmentioning

confidence: 99%

Section: Electronic Structure Calculationsmentioning

confidence: 99%

Section: Electronic Structure Calculationsmentioning

confidence: 99%

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Ab initiostudy of radium monofluoride (RaF) as a candidate to search for parity- and time-and-parity–violation effects

et al. 2014

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“…[39]. GRECP and the restoration procedure were also successfully used for precise investigation of different diatomics [7,29,[40][41][42][43][44][45][46][47][48][49]. The two-step method allows one to consider high-order correlation effects and large basis sets with rather modest requirements to computer resources in comparison to 4-component approaches.…”

Section: Electronic Structure Calculation Detailsmentioning

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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“…(iv) The method allows one to give a correct quantum mechanical interpretation even for such difficult cases as XES chemical shifts and provide an unambiguous analysis of atomic (one-center) spinor contributions to AiC characteristics in complicated electronic structures (see discussion in [49] concerning RaO); (v) it can provide a theoretical background for semiempirical models to evaluate (estimate) the AiC characteristics which are not known or cannot be calculated using available experimental data for corresponding properties [33].…”

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confidence: 99%

Concept of effective states of atoms in compounds to describe properties determined by the densities of valence electrons in atomic cores

2014

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We propose an approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores. Among the properties are hyperfine structure, space parity (P) and time reversal invariance (T) nonconservation effects, chemical shifts of x-ray emission lines (XES), Mössbauer effect, etc. An advantage of the approach is that a good quantitative agreement of predicted and experimental data can be attained even for such difficult cases as XES chemical shifts providing correct quantum-mechanical interpretation of the experimental data. From the computational point of view the method can be quite efficient being implemented in the framework of the relativistic pseudopotential theory [A. V. Titov and N. S. Mosyagin Int.J. Quantum Chem. 71, 359 (1999)] and procedures of recovering the wave functions in heavy-atom cores [A. V. Titov, N. S. Mosyagin, A. N. Petrov, and T. A. Isaev, ibid. 104, 223 (2005)] after a molecular, cluster or periodic structure calculation performed on the basis of pseudoorbitals smoothed near the nuclei within the pseudopotential approximation. We report results of our studies of a number of atomic and molecular systems to demonstrate the capabilities of the approach.

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Calculation of the parity- and time-reversal-violating interaction in225RaO

Cited by 40 publications

References 27 publications

Ab initiostudy of radium monofluoride (RaF) as a candidate to search for parity- and time-and-parity–violation effects

Ab initiostudy of radium monofluoride (RaF) as a candidate to search for parity- and time-and-parity–violation effects

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

Concept of effective states of atoms in compounds to describe properties determined by the densities of valence electrons in atomic cores

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