Generalized relativistic effective core potentials for actinides

Mosyagin, N. S.; Zaitsevskii, Andréi; Skripnikov, L. V.; Титов, А. В.

doi:10.1002/qua.24978

Cited by 85 publications

(85 citation statements)

References 159 publications

(260 reference statements)

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“…To compute such parameters we have previously developed the two-step method [29,32,33] which allows us to avoid direct 4-component relativistic treatment. In the first stage, one considers the valence (and outer-core) part of the molecular wave function within the generalized relativistic effective core potential (GRECP) method [34][35][36]. The inner-core electrons are excluded from the explicit treatment.…”

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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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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“…38 This work is supported by the SPbU Fundamental Science Research grant from Federal Budget No. 0.38.652.2013, RFBR Grant No.…”

Section: Acknowledgmentsmentioning

confidence: 99%

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

Skripnikov

Petrov

Титов

2013

The Journal of Chemical Physics

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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“…In this paper, the valence version of the generalized RPP, vGRPP [8], [9], [10], is applied, in which the semilocal RPP operator is utilized [11].…”

Section: Relativistic Pseudopotential Methodsmentioning

confidence: 99%

CHEMICAL SHIFTS OF X-RAY EMISSION SPECTRA AND EFFECTIVE STATES OF YTTERBIUM IN FLUORIDES: EMBEDDED CLUSTER MODELING OF YbF2 AND YbF3 CRYSTALS

Shakhova¹,

Lomachuk²,

Demidov³

et al. 2017

RadJ

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Abstract. The YbF2 and YbF3 crystals were studied within the embedded cluster model. The small core relativistic pseudopotentials for the central Yb atom (42 valence electrons) and embedding potentials for Yb and F atoms were constructed. Chemical shifts of Kα1 and Kα2 lines of X-ray emission spectra (XES) were calculated using non-variation one-center restoration technique and relativistic density functional theory (relDFT) with the hybrid exchangecorrelation functional PBE0. It was done in the YbF9Yb12F24 cluster simulating the YbF3 crystal with respect to YbF8Yb12F24 one representing the YbF2 crystal. The resulting estimates are 628 meV for Kα1 and 559 meV for Kα2 and their weighted mean agrees within 10% with the experimental value, 557±27 meV. In turn, the weighted relativistic Hartree−Fock (relHF) calculation is higher on 20%. It indicates that the incorporation of electron correlation effects is essential for reproducing the Kα1, 2 chemical shifts.

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Generalized relativistic effective core potentials for actinides

Cited by 85 publications

References 159 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

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

CHEMICAL SHIFTS OF X-RAY EMISSION SPECTRA AND EFFECTIVE STATES OF YTTERBIUM IN FLUORIDES: EMBEDDED CLUSTER MODELING OF YbF2 AND YbF3 CRYSTALS

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