# Combined 4-component and relativistic pseudopotential study of ThO for the electron electric dipole moment search.

@article{Skripnikov2016Combined4A,
title={Combined 4-component and relativistic pseudopotential study of ThO for the electron electric dipole moment search.},
author={Leonid V. Skripnikov},
journal={The Journal of chemical physics},
year={2016},
volume={145 21},
pages={
214301
}
}
• L. Skripnikov
• Published 4 October 2016
• Physics, Chemistry
• The Journal of chemical physics
A precise theoretical study of the electronic structure of heavy atom diatomic molecules is of key importance to interpret the experiments in the search for violation of time-reversal (T) and spatial-parity (P) symmetries of fundamental interactions in terms of the electron electric dipole moment, eEDM, and dimensionless constant, kT,P, characterizing the strength of the T,P-odd pseudoscalar-scalar electron-nucleus neutral current interaction. The ACME collaboration has recently improved limits…

## Tables from this paper

### P , T -Violating and Magnetic Hyperfine Interactions in Atomic Thallium

• Physics
Symmetry
• 2020
A significant reduction of the theoretical uncertainties for ${\cal{P,T}}$-odd interaction constants but not to stronger constraints on the electron electric dipole moment, $d_e$, or the nucleon-electron scalar-pseudoscalar coupling constant, $C_S$.

### Model-independent determinations of the electron EDM and the role of diamagnetic atoms

• Physics
Journal of High Energy Physics
• 2018
A bstractWe perform model-independent analyses extracting limits for the electric dipole moment of the electron and the P,T-odd scalar-pseudoscalar (S-PS) nucleon-electron coupling from the most

### Communication: Theoretical study of HfF+ cation to search for the T,P-odd interactions.

• L. Skripnikov
• Physics, Chemistry
The Journal of chemical physics
• 2017
The combined all-electron and two-step approach is applied to calculate the molecular parameters which are required to interpret the ongoing experiment to search for the effects of manifestation of the T,P-odd fundamental interactions in the HfF+ cation and the effective electric field is found to be 22.5 GV/cm.

### Relativistic coupled-cluster investigation of parity (P) and time-reversal (T ) symmetry violations in HgF.

• Physics
The Journal of chemical physics
• 2019
We employ the Z-vector method in the four-component relativistic coupled-cluster framework to calculate the parity (P) and time-reversal (T ) symmetry violating scalar-pseudoscalar nucleus-electron

### Relativistic coupled-cluster study of BaF in search of CP violation

• Physics
Journal of Physics B: Atomic, Molecular and Optical Physics
• 2020
BaF is one of the potential candidates for the experimental search of the electric dipole moment of the electron (eEDM). The NL-eEDM collaboration is building a new experimental set up to measure the

### Enhancement factors of parity- and time-reversal-violating effects for monofluorides

• Physics
Physical Review A
• 2018
Heavy polar diatomic molecules are currently one of the leading candidates for probing physics beyond the Standard Model via studies of time-reversal (T) and parity (P) violations. In this work, we

### The role of QED effects in transition energies of heavy-atom alkaline earth monofluoride molecules: A theoretical study of Ba+, BaF, RaF, and E120F.

• Physics, Chemistry
The Journal of chemical physics
• 2021
A benchmark theoretical study of the transition energies in the Ba+ cation and BaF molecule and compares the role of QED effects for transition energies with heavier molecules-RaF and E120F, where E120 is the superheavy Z = 120 homolog of Ra.

### Search for CP-violating nuclear magnetic quadrupole moment using the LuOH+ cation.

• Physics, Chemistry
The Journal of chemical physics
• 2020
LuOH+ can be a promising system to measure the nuclear MQM in terms of fundamental parameters, such as quantum chromodynamics angle θ¯, quark electric dipole moment (EDM), and chromo-EDM.

### Electron correlation effects of the ThO and ThS molecules in the spinor basis. A relativistic coupled cluster study of ground and excited states properties.

• Chemistry, Physics
Physical chemistry chemical physics : PCCP
• 2018
This study provides a reliable set of spectroscopic parameters such as bond lengths, excitation energies, and vibrational frequencies, as well as a detailed analysis of the electron correlation effects in the ThO and ThS molecules.

### Optical Rotation Approach to Search for the Electric Dipole Moment of the Electron

• Physics
Atoms
• 2019
The P , T -odd Faraday effect (i.e., rotation of the polarization plane of light propagating through a medium in presence of the external electric field due to P , T symmetry violating interactions)

## References

SHOWING 1-10 OF 138 REFERENCES

### Communication: theoretical study of ThO for the electron electric dipole moment search.

• Physics
The Journal of chemical physics
• 2013
The results for Eeff (84 GV/cm) and WT, P (116 kHz) together with the hyperfine structure constant, molecule frame dipole moment, and H(3)Δ1 → X(1)Σ(+) transition energy can serve as a measure of reliability of the obtained Eeff andWT, P values.

### Search for parity and time reversal violating effects in HgH: Relativistic coupled-cluster study.

• Physics
The Journal of chemical physics
• 2016
The Z-vector method in the relativistic coupled-cluster framework is employed and found that HgH has a very large Eeff value which makes it a potential candidate for the next generation eEDM experiment and a large scalar-pseudoscalar (S-PS) P,T-violating interaction constant, Ws = 284.2 kHz.

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

• Physics
• 2013
The 10-electron generalized relativistic effective core potential and the corresponding correlation spin-orbital basis sets are generated for the Ra atom and the relativistic coupled cluster

### LCAO-based theoretical study of PbTiO3 crystal to search for parity and time reversal violating interaction in solids.

• Physics
The Journal of chemical physics
• 2016
A theoretical approach to calculate the properties in solids which are directly sensitive to the changes of valence electron densities in atomic cores but not in the valence spatial regions (Mössbauer parameters, hyperfine structure (HFS) constants, parameters of T,P-odd Hamiltonians, etc.

### Calculation of the P- and T-odd spin-rotational Hamiltonian of the PbF molecule

• Physics, Chemistry
• 1987
The electron wavefunctions for two states of the PbF molecule are calculated. For the ground state of the molecule, tensor components of the hyperfine interaction of the valence electron with the

### Order α2 theory of the atomic electric dipole moment due to an electric dipole moment on the electron

• Physics
• 1989
The theory of the electric dipole moment (EDM) of an atom caused by an EDM on the electron is discussed in detail. The absence of an atomic EDM is the non-relativistic limit is examined both formally

### Electron electric-dipole-moment interaction constant for HfF+ from relativistic correlated all-electron theory

• Physics
• 2013
We present a rigorous method for accurate ab initio calculations of the electron electric-dipole-moment P,T-odd interaction constant Wd. The approach uses configuration interaction wave functions and

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

• Physics
• 2014
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

### Time-reversal symmetry violation in molecules induced by nuclear magnetic quadrupole moments.

• Physics
Physical review letters
• 2014
It is argued that measurements in molecules with MQMs may provide improved limits on the strength of T, P-odd nuclear forces, on the proton, neutron, and quark EDMs, on quark chromo-EDMs, and on the QCD θ term and CP-violating quark interactions.