Theoretical study of the parity and time reversal violating interaction in solids

Skripnikov, Leonid V.; Титов, А. В.

doi:10.48550/arxiv.1308.0163

Cited by 8 publications

(9 citation statements)

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“…Recently [21] we have developed a code of nonvariational restoration which has been interfaced to dirac12 [22] and mrcc [23] codes. These codes are used in the present paper.…”

Section: Theoretical Detailsmentioning

confidence: 99%

Communication: Theoretical study of ThO for the electron electric dipole moment search

Skripnikov

Petrov

Титов

2013

The Journal of Chemical Physics

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110

142

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An experiment to search for the electron electric dipole moment (eEDM) on the metastable H 3 1 state of ThO molecule was proposed and now prepared by the ACME Collaboration [http://www.electronedm.org]. To interpret the experiment in terms of eEDM and dimensionless constant k T, P characterizing the strength of the T,P-odd pseudoscalar-scalar electron-nucleus neutral current interaction, an accurate theoretical study of an effective electric field on electron, E eff , and a parameter of the T,P-odd pseudoscalar-scalar interaction, W T ,P , in ThO is required. We report our results for E eff (84 GV/cm) and W T ,P (116 kHz) together with the hyperfine structure constant, molecule frame dipole moment, and H 3 1 → X 1 + transition energy, which can serve as a measure of reliability of the obtained E eff and W T ,P values. Besides, our results include a parity assignment and evaluation of the electric-field dependence for the magnetic g factors in the -doublets of H 3 1 .

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“…Recently [21] we have developed a code of nonvariational restoration which has been interfaced to dirac12 [22] and mrcc [23] codes. These codes are used in the present paper.…”

Section: Theoretical Detailsmentioning

confidence: 99%

Communication: Theoretical study of ThO for the electron electric dipole moment search

Skripnikov

Petrov

Титов

2013

The Journal of Chemical Physics

Self Cite

110

142

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“…The partial wave charges and XES chemical shifts values are obtained with using the two-step restoration codes developed in Refs. [12,45] after pseudopotential calculations carried out with the dirac code [46]. Due to the stability of the computation procedure issues, calculations of the electronic structure of all listed compounds were performed with the core Pb shells frozen up to 5d.…”

Section: Cations Pb +Nmentioning

confidence: 99%

“…To calculate the properties of molecules described by quantum mechanical operators heavily concentrated in atomic cores but sensitive to variation of densities of valence electrons, combined (two-step) approaches have been developed [9][10][11][12] and applied to study hyperfine structure (HFS), space parity (P), and time-reversal invariance (T) nonconservation (PNC) effects. Earlier calculations of these properties, which are in the context of the subject of this paper are given in Table I (see also discussion in the next section).…”

Section: Introductionmentioning

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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“…Matrix elements of the operators corresponding to (4,5) over the molecular spinors were calculated with the code developed in Refs. [11,18,[31][32][33][34].…”

Section: Methodsmentioning

confidence: 99%

Addendum to “Possibility of 0-g-factor paramagnetic molecules for measurement of the electron's electric dipole moment”

et al. 2013

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We report the results of our theoretical study and analysis of earlier experimental data for the g-factor tensor components of the ground 2 Π 1/2 state of free PbF radical. The values obtained both within the relativistic coupled-cluster method combined with the generalized relativistic effective core potential approach and with our fit of the experimental data from [R.-U. Grabow, Phys. Rev. A 84, 022508 (2011); A. Baum, B.S. thesis, Pomona College, 2011]. The obtained results agree very well with each other but contradict the previous fit performed in the cited works. Our final prediction for g-factors is G = 0.081(5), G ⊥ = −0.27(1).

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Theoretical study of the parity and time reversal violating interaction in solids

Cited by 8 publications

References 0 publications

Communication: Theoretical study of ThO for the electron electric dipole moment search

Communication: Theoretical study of ThO for the electron electric dipole moment search

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

Addendum to “Possibility of 0-g-factor paramagnetic molecules for measurement of the electron's electric dipole moment”

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