Electron electric dipole moment and hyperfine interaction constants for ThO

Fleig, Timo; Nayak, Malaya K.

doi:10.1016/j.jms.2014.03.017

Cited by 62 publications

(77 citation statements)

References 25 publications

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“…The values of E eff (75.2 GV/cm for ThO and 35.2 GV/cm for ThF + ) obtained in Refs. and the values obtained within coupled cluster calculations in Refs. (see Table ) are quite close.…”

Section: Molecular Calculationsmentioning

confidence: 64%

Generalized relativistic effective core potentials for actinides

Mosyagin

Zaitsevskii

Skripnikov

et al. 2015

Int J of Quantum Chemistry

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Actinide compounds are very intriguing objects for the quantum chemistry because, on the one hand, these compounds are of great scientific and technological interest and, on the other hand, quantitative first principle based modeling of their electronic structure is extremely difficult because of strong relativistic effects and complicated electron correlation pattern. The efficiency of high-level all-electron relativistic methods in applications to complex actinide systems of practical interest is questionable and more economical but sufficiently accurate approaches to the studies of such systems are preferable. Recently, generalized relativistic effective core potentials (GRECPs) have been generated for actinides to perform accurate calculations of electronic structure and properties of their compounds with moderate computational cost. The accuracy of different GRECP versions is analyzed in atomic calculations and their applications to molecular and cluster calculations are reviewed. The results are compared with available experimental data and other theoretical studies.

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“…The values of E eff (75.2 GV/cm for ThO and 35.2 GV/cm for ThF + ) obtained in Refs. and the values obtained within coupled cluster calculations in Refs. (see Table ) are quite close.…”

Section: Molecular Calculationsmentioning

confidence: 64%

Generalized relativistic effective core potentials for actinides

Mosyagin

Zaitsevskii

Skripnikov

et al. 2015

Int J of Quantum Chemistry

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show abstract

“…Nowadays, a number of new prospective systems has been suggested, investigated theoretically, and, in part, prepared experimentally (HfF+ [13][14][15][16][17], YbF [2,[18][19][20][21][22][23][24], ThO [3,[25][26][27][28][29][30][31], ThF+ [14], WC [32,33], PbF [34][35][36], RaO [37,38], RaF [39,40], etc.) which promise to achieve a sensitivity to the eEDM up to 10-29-10"30 e cm.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study ofThF+in the search forT,P-violation effects: Effective state of a Th atom inThF+
Skripnikov
¹
,
Титов
²

2015
Phys. Rev. A
90
3
97
1
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We report the results of a theoretical investigation of the electronic structure of the ThF+ cation, which is one of the most interesting systems to search for the electron electric dipole moment (eEDM) [Science 342, 1220[Science 342, (2013] and other effects of violation of time reversal (T) and spatial parity (P) symmetries in fundamental interactions. For the working 3A , state we find a quite high value of the effective electric field acting on unpaired electrons (37.3 GV/cm). The field will be required to interpret the experiment planned on ThF+ in terms of the eEDM. Within the concept of atoms in compounds [A. V. Titov, Y. V. Lomachuk, and L. V. Skripnikov, Phys. Rev. A 90, 052522 (2014)], we compare the ThF+ electronic structure with that of ThO. Also, we calculate other parameters of T,P-odd interactions: WT.P, which is needed for interpretation of the experiment in terms of the dimensionless constant kT P characterizing the strength of the 7\P-odd pseudoscalar-scalar electron-nucleus neutral current interaction (50 kHz); and WM, which is required to search for the 229Th nuclear magnetic quadrupole moment in 229ThF+ (0.88 1033 2 Z). A number of properties which can be measured are also calculated: the hyperfine structure constant, molecule-frame dipole moment, and g factor.

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“…Recently, a very strict upper bound on eEDM (< 8.7· 10 −29 e·cm) was obtained in ThO molecular beam experiments [10], based on the computed effective electric field acting on the electron from Refs. [11,12].…”

Section: Introductionmentioning

confidence: 99%

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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Electron electric dipole moment and hyperfine interaction constants for ThO

Abstract: International audienc

Cited by 62 publications

References 25 publications

Generalized relativistic effective core potentials for actinides

Generalized relativistic effective core potentials for actinides

Theoretical study ofThF+in the search forT,P-violation effects: Effective state of a Th atom inThF+
Skripnikov
¹
,
Титов
²

2015
Phys. Rev. A
90
3
97
1
View full text Add to dashboard Cite

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

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Electron electric dipole moment and hyperfine interaction constants for ThO

Abstract: International audienc

Cited by 62 publications

References 25 publications

Generalized relativistic effective core potentials for actinides

Generalized relativistic effective core potentials for actinides

Theoretical study ofThF+in the search forT,P-violation effects: Effective state of a Th atom inThF+Skripnikov1, Титов2 2015Phys. Rev. A903971View full textAdd to dashboardCite

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

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Theoretical study ofThF+in the search forT,P-violation effects: Effective state of a Th atom inThF+
Skripnikov
¹
,
Титов
²

2015
Phys. Rev. A
90
3
97
1
View full text Add to dashboard Cite