Leonid Skripnikov

Petersburg Nuclear Physics Institute | PNPI · Division of Innovations

An experiment towards the search for the interaction of the Schiff moment (S) of the 207 Pb nuclei with electrons in PbTiO 3 crystal which violates the time reversal (T) and space parity (P) symmetries was proposed by Mukhamedjanov and Sushkov [Phys. Rev. A 72, 034501 (2005)]. The interpretation of the experiment in terms of the Schiff moment requi...

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 it terms of the electron electric dipole moment, eEDM, and dimensionless constant, $k_{T,P}$, charac...

A recent measurement of the hyperfine splitting in the ground state of Li-like Bi20880+ has established a “hyperfine puzzle”—the experimental result exhibits a 7σ deviation from the theoretical prediction [J. Ullmann et al., Nat. Commun. 8, 15484 (2017); J. P. Karr, Nat. Phys. 13, 533 (2017)]. We provide evidence that the discrepancy is caused by a...

Recently the first laser spectroscopy measurement of the radioactive RaF molecule has been reported [Nature 581, 396 (2020)]. This and similar molecules are considered to search for the New Physics effects. The radium nucleus is of interest as it is octupole-deformed and has close levels of opposite parity. The preparation of such experiments can b...

Highly accurate theoretical predictions of transition energies in the radium monofluoride molecule, 226RaF and radium cation, 226Ra+ , are reported. The considered transition X 2 Σ 1/2 → A 2 Π 1/2 in RaF is one of the main features of this molecule and can be used to laser cool RaF for subsequent measurement of the electron electric dipole moment....

Observations of the rotational spectrum of lead monofluoride, PbF, have been extended up to transitions in the \textit{v} = 7 level for $^{208}$PbF in the lowest $X_1\,^2\Pi_{1/2}$ state of the radical and \textit{v} = 5 for the $^{207}$Pb and $^{206}$Pb isotopologues. The data also include a few measurements for $^{204}$PbF in \textit{v} = 0. Thes...

A method for calculating the field shift contribution to isotope shifts in many-electron atoms, incorporating quantum electrodynamics (QED) effects, is introduced. We also implement the model QED approach to incorporate QED contribution to the nuclear recoil effect at the high-order correlation effects treatment level. The proposed computational sc...

The effects induced by the time-reversal (T) and spatial parity (P)-violating electron-nucleus and electron-electron interactions mediated by the axionlike particles (ALPs) in the BaF molecule were estimated. Molecular parameters characterizing these interactions were calculated across a wide range of ALP masses. In the case of the electron-nuclear...

The nuclear charge radius of Si32 was determined using collinear laser spectroscopy. The experimental result was confronted with ab initio nuclear lattice effective field theory, valence-space in-medium similarity renormalization group, and mean field calculations, highlighting important achievements and challenges of modern many-body methods. The...

The effects induced by the time-reversal (T) and spatial parity (P) violating electron-nucleus and electron-electron interactions mediated by the axion-like particles (ALPs) in the BaF molecule were estimated. Molecular parameters characterizing these interactions were calculated across a wide range of ALP masses. In case of the electron-nuclear in...

We reexamined the electronic structure parameters used to interpret the hyperfine structure of neutral polonium. We used a computational scheme that treats relativistic and high-order electronic correlation effects within the coupled cluster with single, double, triple, and perturbative quadruple excitations (CCSDT(Q) method), as well as estimated...

Molecules containing short-lived, radioactive nuclei are uniquely positioned to enable a wide range of scientific discoveries in the areas of fundamental symmetries, astrophysics, nuclear structure, and chemistry. Recent advances in the ability to create, cool, and control complex molecules down to the quantum level, along with recent and upcoming...

A recently proposed experiment on the observation of the P,T-odd (P is space parity and T is time reflection) Faraday effect (optical rotation in an external electric field) (PTFE) in intracavity absorption spectroscopy is discussed. Two versions of this experiment are considered: the propagation of a continuous laser beam through an optical cavity...

A calculation is performed of the parity-violating polarizations in the external electric field, which are associated with the electron electric dipole moment (eEDM) and magnetic quadrupole moment (MQM) of the Lu175 nucleus, as well as the determination of the rovibrational structure for the Lu175OH+ cation. Beyond the bending of the molecule, the...

The changes in mean-squared charge radii of neutron-deficient gold nuclei have been determined using the in-source, resonance-ionization laser spectroscopy technique, at the ISOLDE facility (CERN). From these new data, nuclear deformations are inferred, revealing a competition between deformed and spherical configurations. The isotopes Au180,181,18...

We investigate the process of photon absorption by atoms or molecules shortly interacting with a laser beam in the dipole approximation. Assuming that the interaction time τ is much smaller than the lifetime of the corresponding excited state, we examine the absorption probability as a function of τ. In addition, we incorporate Doppler broadening d...

We revisited the electronic structure parameters used to interpret the hyperfine structure of neutral polonium. We used a computational scheme that treats relativistic and high-order electronic correlation effects within the coupled cluster with single, double, triple and perturbative quadruple excitations CCSDT(Q) method, as well as estimate the c...

Relativistic coupled-cluster calculations of the ionization potential, dissociation energy, and excited electronic states under 35000 cm−1 are presented for the actinium monofluoride (AcF) molecule. The ionization potential is calculated to be IPe = 48866 cm−1, and the ground state is confirmed to be a closed-shell singlet and thus strongly sensiti...

The nuclear charge radius of $^{32}$Si was determined using collinear laser spectroscopy. The experimental result was confronted with ab initio nuclear lattice effective field theory, valence-space in-medium similarity renormalization group, and mean field calculations, highlighting important achievements and challenges of modern many-body methods....

The calculation of the parity-violating polarizations in the external electric field, which are associated with the electron electric dipole moment ($e$EDM) and magnetic quadrupole moment (MQM) of the $^{175}$Lu nucleus, as well as the determination of the rovibrational structure for the $^{175}$LuOH$^+$ cation, is performed. Beyond the bending of...

We report the spectroscopy of 11 electronic states in the radioactive molecule radium monofluoride (RaF). The observed excitation energies are compared with state-of-the-art relativistic Fock-space coupled cluster (FS-RCC) calculations, which achieve an agreement of >99.71% (within ~8 meV) for all states. High-order electron correlation and quantum...

The current constraint on the electron electric dipole moment (eEDM), |de|<4.1×10−30 ecm (90% confidence), was recently established using the trapped Hf180F+19 molecular ions in the J=1 rotational level of its Δ13 electronic state [T. S. Roussy, L. Caldwell, T. Wright et al., arXiv:2212.11841]. The extensive experimental study of the HfF+ cation pr...

Relativistic coupled-cluster calculations of the ionization potential, dissociation energy, and excited electronic states under 35,000 cm^-1 are presented for the actinium monofluoride (AcF) molecule. The ionization potential is calculated to be IPe = 48,866 cm^-1 , and the ground state is confirmed to be a closed-shell singlet and thus strongly se...

Recently, the upper bounds on the static time-reversal (T) and spatial parity (P)-violating electron electric dipole moment (eEDM) and dimensionless constant, characterizing the strength of the T,P-violating scalar–pseudoscalar nucleus–electron interaction, have been updated in the JILA experiment using the HfF+ cations. We considered two other sou...

Recently, upper bounds on the static time-reversal ($\mathcal{T}$) and spatial parity ($\mathcal{P}$)-violating electron electric dipole moment ($e$EDM) and dimensionless constant characterizing the strength of the $\mathcal{T}$,$\mathcal{P}$-violating scalar-pseudoscalar nucleus-electron interaction have been updated in the JILA experiment using t...

An experiment utilizing a TlF molecular beam is being developed by the CeNTREX collaboration to search for hadronic interactions that violate both time-reversal (T) and parity (P) invariance. Here we propose to use the same beam to look for a T-invariance conserving but P-nonconserving (PNC) effect induced by the anapole moment of the Tl nucleus, v...

Electronic factors for the field and mass isotope shifts in the 6p ² P 3/2 → 7s ² S 1/2 (535 nm), 6p ² P 1/2 → 6d ² D 3/2 (277 nm) and 6p ² P 1/2 → 7s ² S 1/2 (378 nm) transitions in the neutral thallium were calculated within the high-order relativistic coupled cluster approach. These factors were used to reinterpret previous experimental isotope...

The current constraint on the electron electric dipole moment ($e$EDM), $|d_e|<4.1\times 10^{-30}$ ${e {\cdotp} {\rm cm}}$ (90\% confidence), was recently established using the trapped $^{180}$Hf$^{19}$F$^+$ molecular ions in the $J=1$ rotational level of its $ ^3\Delta_1$ electronic state [T. S. Roussy, L. Caldwell, T. Wright, et al., arxiv:2212.1...

Molecules containing short-lived, radioactive nuclei are uniquely positioned to enable a wide range of scientific discoveries in the areas of fundamental symmetries, astrophysics, nuclear structure, and chemistry. Recent advances in the ability to create, cool, and control complex molecules down to the quantum level, along with recent and upcoming...

Electronic factors for the field and mass isotope shifts in the $6p\ ^{2}P_{3/2} \to 7s\ ^{2}S_{1/2}$ (535 nm), $6p\ ^{2}P_{1/2} \to 6d\ ^{2}D_{3/2}$ (277 nm) and $6p\ ^{2}P_{1/2} \to 7s\ ^{2}S_{1/2}$ (378~nm) transitions in the neutral thallium were calculated within the high-order relativistic coupled cluster approach. These factors were used to...

The LuOH+ cation is a promising system to search for manifestations of time reversal and spatial parity violation effects. Such effects in LuOH+ induced by the electron electric dipole moment eEDM and the scalar-pseudoscalar interaction of the nucleus with electrons, characterized by ks constant, in LuOH+ are studied. The enhancement factors, polar...

The LuOH$^+$ cation is a promising system to search for manifestations of time reversal and spatial parity violation effects. Such effects in LuOH$^+$ induced by the electron electric dipole moment $e$EDM and the scalar-pseudoscalar interaction of the nucleus with electrons, characterized by $k_s$ constant, in LuOH$^+$ are studied. The enhancement...

The refined values of the magnetic dipole moments of 185 Re and 187 Re nuclei are obtained. For this, we perform a combined relativistic coupled cluster and density-functional theory calculation of the shielding constant for the ReO − 4 anion. In this calculation, we explicitly include the effect of the finite nuclear magnetization distribution in...

Recently, a P,T-odd Faraday effect (PTFE), optical rotation in an external electric field parallel to the light propagation direction, was discussed as a promising tool for observation of the electron electric dipole moment in the intracavity absorption spectroscopy with atoms or molecules. The main mechanism leading to this effect, the linear Star...

An experiment utilizing a TlF molecular beam is being developed by the CeNTREX collaboration to search for hadronic interactions that violate both time-reversal (T) and parity (P) invariance. Here we propose to use the same beam to look for a T-invariance conserving but parity-nonconserving (PNC) effect induced by the anapole moment of the Tl nucle...

The compound-tunable embedding potential (CTEP) method developed in [Lomachuk et al., Phys. Chem. Chem. Phys., 2020, 22, 17922; Maltsev et al., Phys. Rev. B, 2021, 103, 205105] to describe the electronic structure of fragments and point defects in materials is applied to crystals containing periodically arranged lanthanide atoms, which can have an...

The successive ionization potentials (IPs) and electron affinities (EAs) for superheavy elements with 111 Z 114, namely, Rg, Cn, Nh, and Fl, are reexamined using the relativistic Fock-space coupled-cluster method with nonperturbative single (S), double (D), and triple (T) cluster amplitudes (FS-CCSDT). For most of the considered quantities, the tri...

The refined values of the magnetic dipole moments of $^{185}$Re and $^{187}$Re nuclei are obtained. For this, we perform a combined relativistic coupled cluster and density functional theory calculation of the shielding constant for the ReO$_4^-$ anion. In this calculation, we explicitly include the effect of the finite nuclear magnetization distri...

The francium atom is considered as a prospective candidate system to search for the $\mathcal{T,P}$-violating electron electric dipole moment [Aoki \textit{et al.} Quantum Sci. Technol. \textbf{6}, 044008 (2021)]. We demonstrate that the same experiment can be used for axionlike particles (ALP) search. For this, we calculate electronic structure co...

Static electric dipole moments of nondegenerate systems probe mass scales for physics beyond the Standard Model well beyond those reached directly at high energy colliders. Discrimination between different physics models, however, requires complementary searches in atomic-molecular-and-optical, nuclear and particle physics. In this report, we discu...

The AcOH+ molecular ion is identified as a prospective system to search for CP-violation effects. According to our study AcOH+ belongs to the class of laser-coolable polyatomic molecular cations implying a large coherence time in the experiments to study symmetry-violating effects of fundamental interactions. We perform both nuclear and high-level...

We estimate the effect of the tensor parity nonconserving (PNC) interaction in the $^{181}$TaO$^+$ molecular cation. It can be used to probe the unknown quadrupole distribution of the neutrons inside the Ta nucleus. To this end, we evaluate the constant which characterizes this interaction using the relativistic Fock space coupled cluster theory fo...

The successive ionization potentials (IPs) and electron affinities (EAs) for superheavy elements with 111 <= Z <= 114, namely, Rg, Cn, Nh, and Fl are reexamined using the relativistic Fock-space coupled-cluster method with nonperturbative single (S), double (D), and triple (T) cluster amplitudes (FS-CCSDT). For the most of considered quantities, th...

We estimate the effect of the tensor parity nonconserving (PNC) interaction in the 181TaO⁺ molecular cation. It can be used to probe the unknown quadrupole distribution of the neutrons inside the Ta nucleus. To this end, we evaluate the constant which characterizes this interaction using the relativistic Fock space coupled cluster theory for electr...

Laser-induced fluorescence spectra of the c3Σ+(vc,Jc=Nc)→a3Σ+(va,Na=Jc±1) transitions excited from the ground X1Σ+ state of 39K133Cs molecule were recorded with Fourier-transform spectrometer IFS125-HR (Bruker) at the highest achievable spectral resolution of 0.0063 cm−1. Systematic study of the hyperfine structure (HFS) of the a3Σ+ state for level...

The francium atom is considered as a prospective candidate system to search for the T,P-violating electron electric dipole moment [T. Aoki et al Quantum Sci. Technol. 6, 044008 (2021)]. We demonstrate that the same experiment can be used for axionlike particles (ALP) search. For this, we calculate electronic structure constants of ALP-mediated inte...

Laser-induced fluorescence spectra of the $c^3\Sigma^+(v_{c},J_{c}=N_{c})\rightarrow a^3\Sigma^+(v_{a},N_{a} = J_{c} \pm 1)$ transitions excited from the ground $X^1\Sigma^+$ state of $^{39}$K$^{133}$Cs molecule were recorded with Fourier-transform spectrometer IFS125-HR (Bruker) at the highest achievable spectral resolution of 0.0063 cm${}^{-1}$....

Recently a breakthrough has been achieved in laser-spectroscopic studies of short-lived radioactive compounds with the first measurements of the radium monofluoride molecule (RaF) UV/vis spectra. We report results from high accuracy \emph{ab initio} calculations of the RaF electronic structure for ground and a number of low-lying excited electronic...

Relativistic effective atomic configurations of superheavy elements Cn, Nh and Fl and their lighter homologues (Hg, Tl and Pb) in their simple compounds with fluorine and oxygen are determined using the analysis of local properties of molecular Kohn-Sham density matrices in the vicinity of heavy nuclei. The difference in populations of atomic spino...

The AcOH+ molecular ion is identified as a prospective system to search for CP-violation effects. According to our study AcOH+ belongs to the class of laser-coolable polyatomic molecular cations implying the large coherence time in the experiments to study symmetry violating effects of fundamental interactions. We perform both nuclear and high leve...

The changes in the mean-square charge radius (relative to 209 Bi), magnetic dipole, and electric quadrupole moments of 187;188;189;191 Bi were measured using the in-source resonance-ionization spectroscopy technique at ISOLDE (CERN). A large staggering in radii was found in 187;188;189 Bi g , manifested by a sharp radius increase for the ground sta...

Recently a breakthrough has been achieved in laser-spectroscopic studies of short-lived radioactive compounds with the first measurements of the radium monofluoride molecule (RaF) UV/vis spectra. We report results from high accuracy \emph{ab initio} calculations of the RaF electronic structure for ground and low-lying excited electronic states. Two...

Heavy-atom alkaline earth monofluoride molecules are considered as prospective systems to study spatial parity or spatial parity and time-reversal symmetry violating effects such as the nuclear anapole moment or the electron electric dipole moment. A comprehensive and highly accurate theoretical study of the electronic structure properties and tran...

Heavy-atom alkaline earth monofluoride molecules are considered as prospective systems to study spatial parity or spatial parity and time-reversal symmetry violating effects such as the nuclear anapole moment or the electron electric dipole moment. Comprehensive and highly accurate theoretical study of the electronic structure properties and transi...

We report the value of the electric quadrupole moment of Bi209 extracted from the atomic data. For this, we performed electronic structure calculations for the ground S3/2o4 and excited P3/2o2 states of atomic Bi using the Dirac-Coulomb-Breit Hamiltonian and the Fock space coupled-cluster method with single, double, and full triple amplitudes for t...

Possible experiments on the observation of the P,T - odd Faraday effect (rotation of polarization plane for the light, propagating through a medium in the presence of an external electric field, P - is the space inversion, T - is the time reflection) caused by the electron electric dipole moment in atoms and molecules, are discussed theoretically....

The electron affinity (EA) of the superheavy element Og is calculated by the use of the relativistic Fock-space coupled cluster (FSCC) and configuration interaction methods. The FSCC cluster operator expansion includes single, double, and triple excitations treated in a nonperturbative manner. The Gaunt and retardation electron-electron interaction...

The YbOH triatomic molecule can be efficiently used to measure the electron electric dipole moment, which violates time-reversal (T) and spatial parity (P) symmetries of fundamental interactions [Kozyryev and Hutzler, Phys. Rev. Lett. 119, 133002 (2017)]. We study another mechanism of the T, P-violation in the YbOH molecule—the electron–electron in...

We report the value of the electric quadrupole moment of $^{209}$Bi extracted from the atomic data. For this, we performed electronic structure calculations for the ground $^4S^o_{3/2}$ and excited $^2P^o_{3/2}$ states of atomic Bi using the Dirac-Coulomb-Breit Hamiltonian and the Fock space coupled cluster method with single, double, and full trip...

Highly accurate theoretical predictions of transition energies in the radium monofluoride molecule, $^{226}$RaF and radium cation, $^{226}$Ra$^+$, are reported. The considered transition $X~^2\Sigma_{1/2} \to A~^2\Pi_{1/2}$ in RaF is one of the main features of this molecule and can be used to laser cool RaF for subsequent measurement of the electr...

The electron affinity (EA) of superheavy element Og is calculated by the use of the relativistic Fock-space coupled cluster (FSCC) and configuration interaction methods. The FSCC cluster operator expansion included single, double, and triple excitations treated in a non-perturbative manner. The Gaunt and retardation electron-electron interactions a...

The compound-tunable embedding potential (CTEP) method developed for simulating the influence of environment on a fragment in the ionic-covalent crystal is presented in the form of a linear combination of particular short-range semilocal pseudopotentials for the atoms of nearest environment and the long-range Coulomb potentials from optimized fract...

The present constraint on the space parity P and time-reflection invariance T violating the electron electric dipole moment (eEDM) is based on the observation of the electron-spin precession in an external electric field using the ThO molecule. We propose an alternative approach: observation of the P,T-odd Faraday effect in an external electric fie...

The YbOH triatomic molecule can be efficiently used to measure the electron electric dipole moment, which violates time-reversal (T) and spatial parity (P) symmetries of fundamental interactions [I. Kozyryev, N.R. Hutzler, Phys. Rev. Lett. 119, 133002 (2017)]. We study another mechanism of the T,P-violation in the YbOH molecule - the electron-elect...

Three models of the nuclear magnetization distribution are applied to predict the hyperfine structure of the hydrogenlike heavy ions and neutral thallium atoms: the uniformly magnetized ball model and single-particle models for the valence nucleon with the uniform distribution and the distribution determined by the Woods-Saxon potential. Results fo...

The photon-spin-dependent (PS) contribution to the ordinary Faraday effect—optical rotation in an external magnetic field $ \overrightarrow {H}$ is well known. This contribution is proportional to factor $\left({ \overrightarrow {s}}_{\mathrm{p}\mathrm{h}}\cdot \overrightarrow {H}\right)$ where ${ \overrightarrow {s}}_{\mathrm{p}\mathrm{h}}$ is the...

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. Kozyryev and N. R. Hutzler, Phys. Rev. Lett. 119, 133002 (2017)]. In the present paper, we show that the same system can be used to measure coupling constants...

The present constraint on the space parity ($\mathcal{P}$) and time reflection invariance ($\mathcal{T}$) violating electron electric dipole moment ($e$EDM) is based on the observation of the electron spin precession in an external electric field using the ThO molecule. We propose an alternative approach: observation of the $\mathcal{P}$,~$\mathcal...

Three models of the nuclear magnetization distribution are applied to predict the hyperfine structure of the hydrogen-like heavy ions and neutral thallium atoms: the uniformly magnetized ball model and single-particle models for the valence nucleon with the uniform distribution and distribution determined by the Woods-Saxon potential. Results for t...

The time-reversal and spatial parity violating interaction of the nuclear magnetic quadrupole moment (MQM) of the 175Lu and 176Lu nuclei with electrons in the molecular cation LuOH+ is studied. The resulting effect is expressed in terms of fundamental parameters, such as quantum chromodynamics angle ¯θ, quark electric dipole moment (EDM), and chrom...

Diagonal a3Σ1+-a3Σ1+ and off–diagonal X1Σ0++-a3Σ0-+ magnetic hyperfine structure (HFS) matrix elements were calculated ab initio for the LiRb and LiCs molecules in a wide range of internuclear distances using the multi–reference Fock space coupled clusters method with generalized relativistic effective core potentials to describe the four–component...

The RaF molecule is considered to be a potential candidate to search for the electron electric dipole moment and other effects of the time-reversal (T) and spatial parity (P) symmetries violation of fundamental interactions as well as T-even, P-odd effects. Recently, the existence of a suitable laser-cooling scheme for this molecule was proven expe...

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. Kozyryev and N. R. Hutzler, Phys. Rev. Lett. 119, 133002 (2017)]. In the present paper, we show that the same system can be used to measure coupling constants...

Recently the first laser spectroscopy measurement of the radioactive RaF molecule has been reported [Nature 581, 396 (2020)]. This and similar molecules are considered to search for the New Physics effects. The radium nucleus is of interest as it is octupole-deformed and has close levels of opposite parity. The preparation of such experiments can b...

The existence of the fundamental CP-violating interactions inside the nucleus leads to the existence of the nuclear Schiff moment. The Schiff moment potential corresponds to the electric field localized inside the nucleus and directed along its spin. This field can interact with electrons of an atom and induce the permanent electric dipole moment (...

Modern strategies for safe handling of high level waste (HLW) and their long-term disposal in deep geological formations include the immobilization of radionuclides in the form of mineral-like matrices. The most promising matrices for immobilization of actinides are ceramic forms of waste based on phosphate minerals such as monazite, xenotime, cher...

The Fock space relativistic coupled cluster method (FS-RCC) is one of the most promising tools of electronic structure modeling for atomic and molecular systems containing heavy nuclei. Until recently, capabilities of the FS-RCC method were severely restricted by the fact that only single and double excitations in the exponential parametrization of...

The four-component relativistic Fock space coupled cluster method is used to describe the magnetic hyperfine interaction in low-lying electronic states of the KCs molecule. Both diagonal and off-diagonal matrix elements as functions of the internuclear separation R are calculated within the finite-field scheme. The resulting matrix elements exhibit...

The four-component relativistic Fock space coupled cluster method is used to describe the magnetic hyperfine interaction in low-lying electronic states of the KCs molecule. Both diagonal and off-diagonal matrix elements as functions of the internuclear separation R are calculated within the finite-field scheme. The resulting matrix elements exhibit...

The CP-violating interaction of the nuclear magnetic quadrupole moment (MQM) of the $^{175}$Lu nucleus with electrons in the molecular cation LuOH$^+$ is studied. The resulting effect is expressed in terms of CP-odd parameters, such as quantum chromodynamics angle $\bar{\theta}$, quark EDM and chromo-EDM. For this we have performed a calculation of...

We present state-of-the-art string-based relativistic general-excitation-rank configuration interaction and coupled cluster calculations of the electron electric dipole moment, the nucleon–electron scalar-pseudoscalar, and the magnetic hyperfine interaction constants ( α d e , α C S , A | | , respectively) for the thallium atomic ground state 2 P 1...

We performed nuclear magnetic resonance measurements on lead(II) nitrate Pb(NO3)2 in aqueous solution and on the hexafluoridoplumbate(IV) [PbF6]2− ion in acetonitrile. Combined with new relativistic coupled cluster and relativistic density functional theory calculations of the shielding constant, we obtained a magnetic moment of μ(207Pb)=0.59102(18...

Existence of the fundamental CP-violating interactions inside the nucleus lead to existence of the nuclear Schiff moment. Schiff moment potential corresponds to the electric field localized inside the nucleus and directed along its spin. This field can interact with electrons of an atom and produce the permanent electric dipole moment (EDM) of the...

The influence of the nuclear magnetization distribution effects on the hyperfine structure of electronic states of thallium atom is studied within the relativistic coupled cluster theory. Relative significance of these effects is demonstrated for the first excited electronic state 6P3/2 of neutral Tl. Based on the obtained theoretical and available...

We report a theoretical treatment of the nuclear spin-dependent spatial parity nonconserving (NSD-PNC) electron–nuclear interaction effect in the diatomic homonuclear ortho-H 2 molecule. The magnetic dipole transition between v = 1 and v = 0 vibrational sublevels of the ground 1 Σ g + state is examined. The orthohydrogen molecule is a unique molecu...

Compound-tunable embedding potential (CTEP) method developed in previous works to describe electronic structure of fragments in materials is applied to crystals containing periodically arranged lanthanide atoms, which can have open $4f$ shell. We consider YbF$_2$ and YbF$_3$ as examples such that $4f$ shell is excluded from both the crystal and clu...

Relativistic study of xenotime, YPO$_4$, containing atoms thorium and uranium as point defects is performed in the framework of cluster model with using the compound-tunable embedding potential (CTEP) method proposed by us recently. The Y-(PO$_4$)$_6$-Y'$_{22}$-O'$_{104}$ cluster for xenotime is considered, in which central part, [Y-(PO$_4$)$_6$]$^...

We present state-of-the-art configuration interaction and coupled cluster calculations of the electron electric dipole moment, the nucleon-electron scalar-pseudoscalar, and the magnetic hyperfine interaction constants ($\alpha_{d_e}, \alpha_{C_S}, A_{||}$, respectively) for the thallium atomic ground state $^2P_{1/2}$. Our present best values are $...

A CP-violating interaction of the nuclear magnetic quadrupole moment (MQM) with electrons in the ytterbium monohydroxide molecule YbOH173 is considered. Both the MQM of the Yb173 nucleus and the molecular interaction constant WM are estimated. Electron correlation effects are taken into account within the relativistic Fock-space coupled-cluster met...

It has been proposed to measure the electric dipole moment of the electron on the basis of the observation of the P-, T-odd Faraday effect on a molecular beam intersecting a cavity using cavity-enhanced intracavity laser absorption spectroscopy. The effective electric field acting on the electric dipole moment of the electron, as well as the molecu...

Present limit on the electron electric dipole moment (eEDM) is based on the electron spin precession measurement. We propose an alternative approach - observation of the P,T-odd Faraday effect in an external electric field on atoms and molecules using cavity-enhanced polarimetric scheme in combination with molecular (atomic) beam crossing the cavit...

Compound-tunable embedding potential (CTEP) method is proposed. A fragment of some chemical compound, "main cluster" in the present paper, is limited by boundary anions such that the nearest environmental atoms are cations. The CTEP method is based on constructing the embedding potential as linear combination of short-range "electron-free" spherica...

Molecular properties of the thallium monocyanide (Tl·CN) system in its ground electronic state are studied using high-precision ab initio relativistic two-component pseudopotential replacing 60 inner-core electrons of Tl. A relativistic coupled-cluster method with single, double and perturbative triple amplitudes is employed to account for electron...

CP-violating interaction of the nuclear magnetic quadrupole moment (MQM) with electrons in the ytterbium mono-hydroxide molecule, $^{173}$YbOH, is considered. Both the magnetic quadrupole moment (MQM) of the $^{173}$Yb nucleus and the molecular interaction constant WM are estimated. Electron correlation effects are taken into account within the rel...