# Ab initio study of parity and time-reversal violation in laser-coolable triatomic molecules

@article{Gaul2020AbI, title={Ab initio study of parity and time-reversal violation in laser-coolable triatomic molecules}, author={Konstantin Gaul and Robert Berger}, journal={Physical Review A}, year={2020} }

Electronic structure enhancement factors of simultaneous parity and time-reversal violation ($\mathcal{P,T}$-violation) caused by an electric dipole moment of the electron (eEDM) and scalar-pseudoscalar nucleon-electron current (SPNEC) interactions are reported for various metal mono-hydroxides, several of which are considered laser--coolable and promising candidates for an eEDM measurement. Electronic structure enhancements are calculated \textit{ab initio} within zeroth order regular…

## 16 Citations

### Molecular enhancement factors for P, T-violating eEDM in BaCH$_3$ and YbCH$_3$ symmetric top molecules

- Chemistry, Physics
- 2022

(Dated: High-precision tests of fundamental symmetries are looking for the parity- (P), time-reversal- (T) violating electric dipole moment of the electron (eEDM) as proof of physics beyond the…

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

- PhysicsSymmetry
- 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, $C_S$.

### P, T -odd effects for the RaOH molecule in the excited vibrational state

- Physics, ChemistryPhysical Review A
- 2021

Triatomic molecule RaOH combines the advantages of laser-coolability and the spectrum with close opposite-parity doublets. This makes it a promising candidate for experimental study of the P,T…

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

- Physics, ChemistryThe 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.

### Relativistic coupled-cluster study of diatomic metal-alkali-metal molecules for electron electric dipole moment searches

- Physics, ChemistryJournal of Physics B: Atomic, Molecular and Optical Physics
- 2019

Recent improvements in experimental techniques for preparing ultracold molecules that contain alkali atoms (e.g. Li, Na, and K) have been reported. Based on these advances in ultracold molecules, new…

### Toolbox approach for quasi-relativistic calculation of molecular properties for precision tests of fundamental physics.

- PhysicsThe Journal of chemical physics
- 2020

The wide applicability of the ZORA scheme is demonstrated for the calculation of parity (P) and time-reversal (T) symmetry violating properties, which are important for searches of physics beyond the standard model of particle physics.

### Electronic structure of the ytterbium monohydroxide molecule to search for axionlike particles

- PhysicsPhysical Review A
- 2021

Recently, the YbOH molecule has been suggested as a candidate to search for the electron electric dipole moment (eEDM), which violates spatial parity ($P$) and time-reversal ($T$) symmetries [I.…

### Rovibrational structure of the ytterbium monohydroxide molecule and the P,T-violation searches.

- PhysicsThe Journal of chemical physics
- 2021

The rovibrational nuclear wavefunctions are obtained, taking into account the anharmonicity of the potential, and the values of Eeff and Es for the lowest excited vibrational state and determine the l-doubling are obtained.

### Observation and laser spectroscopy of ytterbium monomethoxide, YbOCH3

- Physics
- 2021

The authors report on a series of new laser spectroscopic measurements of the lowest-lying electronic states of YbOCH${}_{3}$, a molecule that is of interest for new laboratory tests of fundamental…

### Study of HgOH to Assess Its Suitability for Electron Electric Dipole Moment Searches

- PhysicsAtoms
- 2021

In search of suitable molecular candidates for probing the electric dipole moment (EDM) of the electron (de), a property that arises due to parity and time-reversal violating (P,T-odd) interactions,…

## References

SHOWING 1-10 OF 55 REFERENCES

### Laser-cooled RaF as a promising candidate to measure molecular parity violation

- Physics
- 2010

The parameter W{sub a}, which characterizes nuclear-spin-dependent parity violation (PV) in the molecular spin-rotational Hamiltonian, was computed with a quasirelativistic Hartree-Fock approach for…

### Electron correlation and nuclear charge dependence of parity-violating properties in open-shell diatomic molecules

- Physics
- 2012

The scaling of nuclear-spin-dependent parity-violating effects with increasing nuclear charge $Z$ is discussed in two series of isoelectronic open-shell diatomic molecules. The parameter…

### Systematic study of relativistic and chemical enhancements of P,T -odd effects in polar diatomic radicals

- PhysicsPhysical Review A
- 2019

Polar diatomic molecules that have, or are expected to have, a $^{2}\mathrm{\ensuremath{\Sigma}}_{1/2}$-ground state are studied systematically with respect to simultaneous violation of parity…

### Demonstration of a Sensitive Method to Measure Nuclear-Spin-Dependent Parity Violation.

- PhysicsPhysical review letters
- 2018

This work demonstrates measurements of NSD-PV that use an enhancement of the effect in diatomic molecules, and shows that systematic errors can be suppressed to at least the level of the present statistical sensitivity.

### Parity violation effects in diatomics

- Physics
- 1995

Discussion of the parity violation and the break of the time-reversal invariance in diatomic molecules has continued for a number of years. Experiments on the TlF molecule gave one of the most…

### Zeroth-order regular approximation approach to molecular parity violation

- Chemistry
- 2005

We present an ab initio (quasirelativistic) two-component approach to the computation of molecular parity-violating effects which is based on the zeroth-order regular approximation (ZORA). As a first…

### Enhancement factor for the electric dipole moment of the electron in the BaOH and YbOH molecules

- Physics, ChemistryPhysical Review A
- 2019

Polyatomic polar molecules are promising systems for future experiments that search for violation of time-reversal and parity symmetries due to their advantageous electronic and vibrational…

### Precision Measurement of Time-Reversal Symmetry Violation with Laser-Cooled Polyatomic Molecules.

- PhysicsPhysical review letters
- 2017

It is shown that by utilizing the internal degrees of freedom present only in molecules with at least three atoms, these features can be attained simultaneously with molecules that have simple structure and are amenable to laser cooling and trapping.

### Density functional calculations of molecular parity-violating effects within the zeroth-order regular approximation.

- ChemistryThe Journal of chemical physics
- 2005

The present two-component approach to the computation of parity-violating energy differences between enantiomers is expected to perform excellently when compared to four-component density functional schemes while being at the same time computationally more efficient.

### Relativistic coupled-cluster study of RaF as a candidate for the parity- and time-reversal-violating interaction

- Physics
- 2016

We have employed both the $Z$-vector method and the expectation-value approach in the relativistic coupled-cluster framework to calculate the scalar-pseudoscalar (S-PS) $\mathcal{P},\mathcal{T}$-odd…