Theoretical investigation on forbidden transition properties of fine-structure splitting in ~2D state for K-like ions with 26≤Z≤36

Excitation energies, magnetic dipole, and electric quadrupole transition probabilities of the 3d~2 D_(3/2)–3d~2D_(5/2) transition in the potassium-like(K-like) sequence with 26≤Z≤36 are investigated by using the multi-configuration Dirac–Hartree–Fock(MCDHF) method. The contributions of the electron correlations, Breit interaction, and the leading-order quantum electrodynamic(QED) effects on the transition properties are analyzed. The present results are interested in the laboratory tokamak and the astronomical observations. Furthermore, the feasibility of these ions for the highly charged ion(HCI) clocks is discussed. Considering the wavelength of lasers and manipulation process of the atomic clocks, Cu~(10+)and Zn~(11+)are recommended as promising candidates with achievable quality factors at the 10~(15) level.     

Parameters of Isotope Shifts for 2s2p~(3,1)P_1→ 2s~(2 1)S_0 Transitions in Heavy Be-Like Ions

The field shift and mass shift parameters of the 2s2p~(3,1)P_1→ 2s~(2 1)S_0 transitions in Be-like ions(70 ≤ Z≤ 92)are calculated using the multi-configuration Dirac–Hartree–Fock and the relativistic configuration interaction methods with the inclusion of the Breit interaction and the leading QED corrections. We find that the mass shift parameters of these two transitions do not change monotonously along the isoelectronic sequence in the high-Z range due to the relativistic nuclear recoil effects. A minimum value exists for the specific mass shift parameters around Z= 80, especially for the 2s2p~(3,1)P_1→ 2s~(2 1)S_0 transition. In addition, the field shifts and mass shifts of these two transitions are estimated using an empirical formula, and their contributions are compared along the isoelectronic sequence.     

Molecule opacities of X~2Σ~+, A~2Π, and B~2Σ~+ states of CS~+

Carbon sulfide cation(CS~+) plays a dominant role in some astrophysical atmosphere environments. In this work, the rovibrational transition lines are computed for the lowest three electronic states, in which the internally contracted multireference configuration interaction approach(MRCI) with Davison size-extensivity correction(+Q) is employed to calculate the potential curves and dipole moments, and then the vibrational energies and spectroscopic constants are extracted. The Frank–Condon factors are calculated for the bands of X~2~+Σ~+–A~2Π and X~2Σ~+–B~2Σ~+systems, and the band of X~2Σ~+–A~2Π is in good agreement with the available experimental results. Transition dipole moments and the radiative lifetimes of the low-lying three states are evaluated. The opacities of the CS~+ molecule are computed at different temperatures under the pressure of 100 atms. It is found that as temperature increases, the band systems associated with different transitions for the three states become dim because of the increased population on the vibrational states and excited electronic states at high temperature.     

State-to-state dynamics of F(~2P) + HO(~2Π) → O(~3P) + HF(~1Σ~+)reaction on 1~3A〞 potential energy surface

State-to-state time-dependent quantum dynamics calculations are carried out to study F(~2P) + HO(~2Π) → O(~3P) +HF(~1Σ~+) reaction on 1~3A〞 ground potential energy surface(PES). The vibrationally resolved reaction probabilities and the total integral cross section agree well with the previous results. Due to the heavy–light–heavy(HLH) system and the large exoergicity, the obvious vibrational inversion is found in a state-resolved integral cross section. The total differential cross section is found to be forward–backward scattering biased with strong oscillations at energy lower than a threshold of 0.10 eV, which is the indication of the indirect complex-forming mechanism. When the collision energy increases to greater than 0.10 eV, the angular distribution of the product becomes a strong forward scattering, and almost all the products are distributed at θ_t = 0°. This forward-peaked distribution can be attributed to the larger J partial waves and the property of the F atom itself, which make this reaction a direct abstraction process. The state-resolved differential cross sections are basically forward-backward symmetric for v' = 0, 1, and 2 at a collision energy of 0.07 eV; for a collision energy of 0.30 eV,it changes from backward/sideward scattering to forward peaked as v increasing from 0 to 3. These results indicate that the contribution of differential cross sections with more highly vibrational excited states to the total differential cross sections is principal, which further verifies the vibrational inversion in the products.     

Different effects of Ce-doping on orbital and spin ordering in perovskite vanadate Sm_(1-χ)Ce_χ VO_3

The effects of Ce-doping on the phase transition of the orbital/spin ordering (OO/SO) are studied through the structural, magnetic, and electrical transport measurements of perovskite vanadate Sm1 x Ce x VO 3 . The measurements of structure show that the cell volume decreases as x≤ 0.05, and then increases as Ce-doping level increases further. The OO state exists but is suppressed progressively in the sample with x≤0.2 and disappears as x0.2. The temperature at which the C-type SO transition is present increases monotonically with Ce-doping level increasing. The temperature dependence of resistivity for each of the samples shows a semiconducting transport behavior and the transport can be well described by the thermal activation model. The activation energy first decreases as x ≤0.2, and then increases for further doping. The obtained results are discussed in terms of the mixed-valent state of the doped-Ce ions.     

Uncertainty evaluation of the isotope shift factors for 2s2p~(3,1)P_1~o–2s~2 ~1S_0 transitions in B Ⅱ

Accurate isotope shift factors of the 2s2p~(3,1)P_1~o–2s~2 ~1S_0 transitions in B II, obtained with the multi-configuration Dirac–Hartree–Fock and the relativistic configuration interaction methods, are reported. We found a linear correlation relation between the mass shift factors and the energies for the transitions concerned, considering all-order electron correlations. This relation is important for estimating the uncertainty in the calculation of isotope shift factors. These atomic data can be used to extract the nuclear mean-square charge radii of the boron isotopes with halo structures or to resolve the high precise spectroscopy of B II in astronomical observation.     

The 4s~24p~3—4s4p~4 transition in Cd ⅩⅥ

The available experimental energies for the 4s~24p~3 and 4s~4p~4 configurations in As Ⅰ—like Sr Ⅵ—Ag Ⅹ Ⅴions are compared with the values calculated using the Hartree—Fock method including configuration interaction and relativistic corrections. Some energy values of the 4s~24p~3 configuration in Rh Ⅹ Ⅲ、Pd Ⅹ Ⅳ and Ag Ⅹ Ⅴ ions are improved and all the energies、wavelengths and transition probabilities of the 4s~24p~3—4s4p~4 transition array in Cd Ⅹ Ⅵ are presented.     

M1 transition energy and rate in the ground configuration of Ag-like ions with 62 ≤ Z ≤ 94

Systematic calculations and assessments are performed for the magnetic dipole(M1)transition energies and rates between the ²F^o_5/2,7/2 levels in the ground configuration 4d104f along the Ag-like isoelectronic sequence with 62≤Z≤94 based on the second-order many-body perturbation theory implemented in the Flexible Atomic Code.The electron correlations,Breit interaction and quantum electrodynamics effects are taken into account in the present calculations.The accuracy and reliability of our results are evaluated through comprehensive comparisons with available measurements and other theoretical results.For transition energies,our results are in good agreement with the recent experimental data obtained from the electron beam ion traps within 0.18%.The maximum discrepancy between our results and those obtained with the large-scale multiconfiguration Dirac–Hartee–Fock calculations by Grumer et al.[Phys.Rev.A 89062501(2014)]is less than 0.13%along the isoelectronic sequence.Furthermore,the corresponding M1 transition rates are also reported.The present results can be used as the benchmark and useful for spectra simulation and diagnostics of astrophysical and fusion plasmas.     

Critical behavior in the layered organic–inorganic hybrid(CH_3NH_3)_2CuCl_4

The critical properties and the nature of the ferromagnetic–paramagnetic phase transition in the 2D organic-inorganic hybrid(CH_3NH_3)_2 CuCl_4 single crystal have been investigated by dc magnetization in the vicinity of the magnetic transition. Different techniques were used to estimate the critical exponents near the ferromagnetic–paramagnetic phase transition such as modified Arrott plots, the Kouvel–Fisher method, and the scaling hypothesis. Values of β = 0.22, γ = 0.82, and δ = 4.4 were obtained. These critical exponents are in line with their corresponding values confirmed through the scaling hypothesis as well as the Widom scaling relation, supporting their reliability. It is concluded that this 2D hybrid compound possesses strong ferromagnetic intra-layer exchange interaction as well as weak interlayer ferromagnetic coupling that causes a crossover from 2D to 3D long-range interaction.     

α decay properties of ~(297)Og within the two-potential approach

The α decay half-life of the unknown nucleus ~(297)Og is predicted within the two-potential approach, andα preformation probabilities of 64 odd-A nuclei in the region of proton numbers 82 Z 126 and neutron numbers 152 N 184, from ~(251)Cf to ~(295)Og, are extracted. In addition, based on the latest experimental data, a new set of parameters for α preformation probabilities considering the shell effect and proton-neutron interaction are obtained.The predicted α decay half-life of ~(297)Og is 0.16 ms within a factor of 4.97. The predicted spin and parity of the ground states for ~(269)Sg,~(285)Fl and ~(293)Lv are 3/2~+, 3/2~+ and 5/2~+, respectively.     

Experimental Determination of the Landé g-Factors for 5s~2 ~1S and 5s5p ~3P States of the ~(87)Sr Atom

We present an experimental determination on the Lande g-factors for the 5 s~2 ~1 S_0 and 5 s5 p ~3 P_0 states in ultra-cold atomic systems, which is important for evaluating the Zeeman shift of the clock transition in the ~(87)Sr optical lattice clock. The Zeeman shift of the 5 s5 p ~3 P_0-5 s~2 ~1 S_0 forbidden transition is measured with the π-polarized andσ~±-polarized interrogations at different magnetic field strengths. Moreover, in the g-factor measurement with the σ~±-transition spectra, it is unnecessary to calibrate the external magnetic field. By this means, the ground state 5 s~2 ~1 S_0 g-factor for the ~(87)Sr atom is-1.306(52) ×10~(-4), which is the first experimental determination to the best of our knowledge, and the result matches very well with the theoretical estimation. The differential g-factorδg between the 5 s5 p~3 P_0 state and the 5 s~2 ~1 S_0 state of the ~(87)Sr atoms is measured in the experiment as well,which are-7.67(36) ×10~(-5) with π-transition spectra and-7.72(43) X 10-5 with σ~±-transition spectra, in good agreement with the previous report [Phys. Rev. A 76(2007) 022510]. This work can also be used for determining the differential g-factor of the clock states for the optical clocks based on other atoms.     

Effect of Electron Correlation and Breit Interaction on Energies,Oscillator Strengths,and Transition Rates for Low-Lying States of Helium

The transition energies, E1 transitional oscillator strengths of the spin-allowed as well as the spin-forbidden and the corresponding transition rates, and complete M1, E2, M2 forbidden transition rates for 1s~2, 1s2s, and 1s2p states of He I, are investigated using the multi-configuration Dirac–Hartree–Fock method. In the subsequent relativistic configuration interaction computations, the Breit interaction and the QED effect are considered as perturbation, separately. Our transition energies, oscillator strengths, and transition rates are in good agreement with the experimental and other theoretical results. As a result, the QED effect is not important for helium atoms, however, the effect of the Breit interaction plays a significant role in the transition energies, the oscillator strengths and transition rates.     

Energy levels of 1s~2n d(n≤9)states for lithium-like ions

The full-core plus correlation method with multi-configuration interaction wave functions is extended to the calculation of the non-relativistic energies of 1s²nd (n ≤ 9) states for the lithium isoelectronic sequence from Z = 11 to 20. Relativistic and mass-polarization effects on the energy are calculated as the first-order perturbation correction. The quantum-electrodynamics correction is also included. The fine structure splittings are determined from the expectation values of spin—orbit and spin—other-orbit interaction operators in the Pauli—Breit approximation. Combining the term energies of lowly excited states obtained with the quantum defects calculated by the single channel quantum defect theory, each of which is a smooth function of energy and approximated by a weakly varying function of energy, the ion potentials of highly excited states (n ≤ 6) are obtained with the semi-empirical iteration method. The results are compared with experimental data in the literature and found to be closely consistent with the regularity.     

Accurate calculation of the potential energy curve and spectroscopic parameters of X~2Σ~+ state of ~(12)Mg~1H

High level calculations on the ground state of12Mg1 H molecule have been performed using multi-reference configuration interaction(MRCI) method with the Davidson modification. The core–valence correlation and scalar relativistic corrections are included into the present calculations at the same time. The potential energy curve(PEC) of the ground state, all of the vibrational levels and spectroscopic parameters are fitted. The results show that the levels and spectroscopic parameters are in good agreement with the available experimental data. The analytical potential energy function(APEF) is also deduced from the calculated PEC using the Murrell–Sorbie(M–S) potential function. The present results can provide a helpful reference for the future spectroscopic experiments or dynamical calculations of the molecule.     

Theoretical investigation of the pressure broadening D_1 and D_2 lines of cesium atoms colliding with ground-state helium atoms

Full quantum mechanical calculations are performed to determine the broadening in the far wings of the cesium D_1 and D_2 line shapes arising from elastic collisions of Cs atom with inert helium atoms. The potential energy curves of the low-lying CsHe molecular states, as well as the related transition dipole moments, are carefully computed from ab initio methods based on state-averaged complete active space self-consistent field–multireference configuration interaction(SACASSCF–MRCI) calculations, involving the spin–orbit effect, and taking into account the Davidson and BSSE corrections.The absorption and emission reduced coefficients are determined in the temperature and wavelength ranges of 323–3000 K and 800–1000 nm, respectively. Both profiles of the absorption and the emission are dominated by the free–free transitions,and exhibit a satellite peak in the blue wing near the wavelength 825 nm, attributed to B~2Σ_(1/2)~+→ X~2Σ_(1/2)~+/transitions. The results are in good agreement with previous experimental and theoretical works.     

Relativistic calculations of 3s2 1S0-3s3p 1P1 and 3s2 1S0-3s3p 3P1,2 transition probabilities in the Mg isoelectronic sequence

Using the multi-configuration Dirac-Fock self-consistent field method and the relativistic configuration-interaction method,calculations of transition energies,oscillator strengths and rates are performed for the 3s 2 1 S 0-3s3p 1 P 1 spinallowed transition,3s 2 1 S 0-3s3p 3 P 1,2 intercombination and magnetic quadrupole transition in the Mg isoelectronic sequence(Mg I,Al II,Si III,P IV and S V).Electron correlations are treated adequately,including intravalence electron correlations.The influence of the Breit interaction on oscillator strengths and transition energies are investigated.Quantum electrodynamics corrections are added as corrections.The calculation results are found to be in good agreement with the experimental data and other theoretical calculations.     

Structure instability-induced high dielectric properties in[001]-oriented 0.68Pb(Mg_(1/3)Nb_(2/3))O_3–0.33PbTiO_3 crystals

The structure evolution and origin of ultrahigh dielectric properties have been investigated in the low temperature range from 300 K to 5 K for [001]-oriented 0.68 Pb(Mg_(1/3)Nb_(2/3))O_3–0.33PbTiO_3(PMN–33 PT) crystal. The experimental results reveal that a short-range ordered monoclinic MAis the dominant phase at ambient temperature. As the temperature drops below 270 K, the MAtransforms into monoclinic MC, and the MCremains stable until 5 K. Although no phase transition occurs from 5 K to 245 K, polar nanoregions(PNRs) display visible changes. The instability of PNRs is suggested as responsible for the low temperature relaxation. The ultrahigh dielectric constant at room temperature is associated with the instability of local structure and phase transition. Our research provides an insight into the design of high-performance ferroelectric materials.     

Effects of inhomogeneous magnetic fields and different Dzyaloshinskii-Moriya interaction on entanglement and teleportation in a two-qubit Heisenberg XY Z chain

In this paper we calculate the thermal entanglement and teleportation in a two-qubit Heisenberg XYZ chain with the different Dzyaloshinskii-Moriya interaction and inhomogeneous magnetic fields. The analytical expressions of the concurrence and the average fidelity are obtained for this model. We have shown that the quantum phase transition occurs in the system and the quantum phase transition point depends on the inhomogeneity of magnetic fields. We compare the x-component Dzyaloshinskii-Moriya interaction with the z-component Dzyaloshinskii-Moriya interaction on the effects of quantum teleportation. It is found that we can take Dzyaloshinskii-Moriya interaction as one of the effective control parameters for the teleportation manipulation.     

Energy and fine structure of 1s2np(n≤9) states for lithium-like systems from Z=11 to 20

A new variation method is extended to study the atomic systems with higher nuclear charges and in more highly excited states. The non-relativistic energies of 1s^2np (n≤9) states for the lithium-like systems from Z=11 to 20 are calculated using a full-core-plus-correlation method with multi-configuration interaction wavefunctions. Relativistic and mass-polarization effects on the energy are calculated as the first-order perturbation corrections. The fine structures are determined from the expectation values of spin-orbit and spin-other-orbit interaction operators in the Pauli－Breit approximation. The quantum-electrodynamics correction is also included. Our results are compared with experimental data in the literature.     

Time-resolved spectroscopy for 5s~('4)D_(7/2) state transitions undergoing electron–ion recombination in femtosecond laser-produced copper plasma

In the femtosecond laser-produced Cu-plasma, the transient transition dynamics that the excited state 5s~('4)D_(7/2) via electron–ion recombination transfers to 4p~('4)F_(9/2)~0(465.11 nm, Λ1 line) and 4p~('4)D_(7/2)~0(529.25 nm, Λ_2 line) states are investigated by using the time-resolved spectroscopy. The occupation number and relevant lifetime of the excited state 5s~('4)D_(7/2),the temporal evolutions of spectral intensities for Λ_1 line and Λ_2 line emissions are demonstrated to be in direct proportion to the employed laser intensity, which reveals the transient features of transition dynamics clearly differing from that resulted in the traditional collision excitation. Furthermore, some unique characteristics for Λ_1 and Λ_2 transitions stemming from electron–ion recombination are examined in detail.