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Mawhorter, Richard; Murphy, Benjamin S.; Baum, Alexander; Sears, Trevor J.; Yang, Tao; Rupasinghe, P. M.; McRaven, C. P.; Shafer-Ray, Neil; Alphei, Lukas D.; Grabow, Jens‐Uwe

doi:10.1103/physreva.84.022508

Cited by 27 publications

(41 citation statements)

References 27 publications

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“…However, we have shown in Ref. [35] for the ground state ot PbF molecule that the computational scheme used is rather accurate: the calculated value of A|,(PbF) agrees with the experimental datum [84] within 2%. Finally, it should be noted that the estimation made in Ref.…”

Section: Resultssupporting

confidence: 49%

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
88
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.

show abstract

Section: Resultssupporting

confidence: 49%

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
88
3
97
1
View full text Add to dashboard Cite

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“…An experiment using PbF to measure the P -odd anapole moment has also been recently suggested [7]. The hyperfine structure (HFS) constants for the ground state of PbF are known with high accuracy [6,8].…”

Section: Introductionmentioning

confidence: 99%

Search for parity- and time-and-parity–violation effects in lead monofluoride (PbF):Ab initiomolecular study

et al. 2014

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The relativistic coupled-clusters method combined with the generalized relativistic effective core potential approach and nonvariational one-center restoration technique is applied to evaluation of parameters of the spin-rotational effective Hamiltonian in lead monofluoride to study the effects of violation of time-reversal invariance (T ) and space parity (P ) in PbF. The obtained hyperfine structure constants, A || = 9942 MHz and A ⊥ = −7174 MHz, are stable with respect to the improvement of the correlation treatment, and they are in very good agreement with the experimental data, A || = 10 147 MHz and A ⊥ = −7264 MHz [R. Phys. Rev. A 84, 022508 (2011); A. N. Petrov, L. V. Skripnikov, A. V. Titov, and R. J. Mawhorter, ibid. 88, 010501(R) ( 2013)]. This is essential to the important task of verifying the value of effective electric field E eff = 40 GV/cm, the parameter of P -odd interaction W P = −1213 Hz, and the parameter of T ,P -odd pseudoscalar-scalar electron-nucleus interaction W T ,P = 91 kHz, which are of primary interest in the Brief Report.

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“…[17][18][19][20][21] the calculated HFS constants in various compounds are compared to the corresponding experimental data [22][23][24][25][26] to estimate the errors in the effective electric field calculations of HgF, PbF, YbF, HI + , and PbO, see Table I.…”

Section: Motivationmentioning

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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Characterization of the groundX1state of204Pb19F,
Richard Mawhorter
¹
,
Benjamin S. Murphy
²
,
Alexander Baum
³

et al.

Cited by 27 publications

References 27 publications

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
88
3
97
1
View full text Add to dashboard Cite

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
88
3
97
1
View full text Add to dashboard Cite

Search for parity- and time-and-parity–violation effects in lead monofluoride (PbF):Ab initiomolecular study

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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Characterization of the groundX1state of204Pb19F,Richard Mawhorter1, Benjamin S. Murphy2, Alexander Baum3 et al.

Cited by 27 publications

References 27 publications

Theoretical study ofThF+in the search forT,P-violation effects: Effective state of a Th atom inThF+Skripnikov1, Титов2 2015Phys. Rev. A883971View full textAdd to dashboardCite

Theoretical study ofThF+in the search forT,P-violation effects: Effective state of a Th atom inThF+Skripnikov1, Титов2 2015Phys. Rev. A883971View full textAdd to dashboardCite

Search for parity- and time-and-parity–violation effects in lead monofluoride (PbF):Ab initiomolecular study

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

Contact Info

Product

Resources

About

Characterization of the groundX1state of204Pb19F,
Richard Mawhorter
¹
,
Benjamin S. Murphy
²
,
Alexander Baum
³

et al.

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
88
3
97
1
View full text Add to dashboard Cite

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
88
3
97
1
View full text Add to dashboard Cite