Based on spin-unrestricted hartree fock theory, we present the spin unrestricted multi- configuration time dependent hartree lock theory （UMCTDHF） to describe the electron correlation dynamics of systems interacting...Based on spin-unrestricted hartree fock theory, we present the spin unrestricted multi- configuration time dependent hartree lock theory （UMCTDHF） to describe the electron correlation dynamics of systems interacting with laser field. The positive spin orbitals and the negative spin orbitals are propagated in their own subspace respectively. The spin orbital in the spin-down subspace acts with that in the spin-up subspace by the reduced density matrix and mean field operator. The ground energy is acquired by propagating the trial wave function in the imaginary time by using spin-restricted MCTDHF （RMCTDHF） and UMCTDHF respectively. Then the ionization probabilities and the electrons energies are calculated by using RMCTDHF and UMCTDHF when the laser field is present. The ionization probability calculated with UMCTDHF agrees with the previous theoretical reports very well. The UMCTDHF method is accurate and applicable for open shell system beyond the capability of the RMCTDHF method.展开更多
The 4s4p excitation energies and the 4s24s4pE1 transitions for zinc-like ions from Z = 48 to 54 are calculated by the multi-configuration Dirac-Hartree-Fock （MCDHF） method in this paper. The results for fine-structu...The 4s4p excitation energies and the 4s24s4pE1 transitions for zinc-like ions from Z = 48 to 54 are calculated by the multi-configuration Dirac-Hartree-Fock （MCDHF） method in this paper. The results for fine-structure energy levels, wavelengths and lifetimes between Z = 48 （Cd） and Z = 54 （Xe） are presented and compared with other theoretical and experimental results. The calculated values including core-valence correlation are found to be very similar to other theoretical and experimental values. We believe that our calculated values can guide experimentalists in identifying the fine-structure levels in their future work.展开更多
For the observed line at 799.23°A in tungsten EBIT experiment,which was assigned to be^(3)F_(4)^(o)−^(3)F_(3)^(o)([Ar]4s^(2)4p^(5)4d)of W^(38+)ion,there were noticeable deviations for most calculated wavelengths ...For the observed line at 799.23°A in tungsten EBIT experiment,which was assigned to be^(3)F_(4)^(o)−^(3)F_(3)^(o)([Ar]4s^(2)4p^(5)4d)of W^(38+)ion,there were noticeable deviations for most calculated wavelengths from the measured value.To clarify this issue,we carry out an extensive calculation for energy levels and transition properties of W^(38+)ion using the multi-configuration Dirac–Hartree–Fock and relativistic configuration interaction method,in which more deeper inner core electron correlations are included,and different forms of Breit interaction as well as quantum electrodynamics corrections are investigated.It is found that the inner core electron correlations can affect the total energy of levels,while only slightly modify the excited energy of levels in 4s^(2)4p^(5)4d complex.The present calculated wavelengths agree with the corresponding measured values excellently except the line at 799.23Å.Thus we are strongly suspicious this line should be misidentified,and suggest that new experiment with higher resolution and spectra analysis based on more accurate atomic data should be performed for W^(38+)ion.展开更多
Relativistic configuration interaction calculations for the states of 1s^22s^2, 1s^22s3l （l = s,p,d） and 1s^22p31 （l=s,p,d） configurations of iron are carried out using relativistic configuration interaction （RCI...Relativistic configuration interaction calculations for the states of 1s^22s^2, 1s^22s3l （l = s,p,d） and 1s^22p31 （l=s,p,d） configurations of iron are carried out using relativistic configuration interaction （RCI） and multi-configuration Dirac-Fock （MCDF） method in the active interaction approach. In the present calculation, a large-scale configuration expansion was used in describing the target states. These results are extensively compared with other available calculative and experimental and observed values, the corresponding present results are in good agreement with experimental and observed values, and some differences are found with other available calculative values. Because more relativistic effects are considered than before, the present results should be more accurate and reliable.展开更多
The x-ray energies and transition rates associated with single and double electron radiative transitions from the double K hole state 2s2p to the 1s2s and 1s^2 configurations of 11 selected He-like ions(10 ≤ Z ≤ 47)...The x-ray energies and transition rates associated with single and double electron radiative transitions from the double K hole state 2s2p to the 1s2s and 1s^2 configurations of 11 selected He-like ions(10 ≤ Z ≤ 47) are calculated using the fully relativistic multi-configuration Dirac–Fock method(MCDF). An appropriate electron correlation model is constructed with the aid of the active space method, which allows the electron correlation effects to be studied efficiently. The contributions of the electron correlation and the Breit interaction to the transition properties are analyzed in detail. It is found that the two-electron one-photon(TEOP) transition is correlation sensitive. The Breit interaction and electron correlation both contribute significantly to the radiative transition properties of the double K hole state of the He-like ions. Good agreement between the present calculation and previous work is achieved. The calculated data will be helpful to future investigations on double K hole decay processes of He-like ions.展开更多
With contributions from Breit interaction, quantum electrodynarnics （QED） corrections and nuclear mass corrections to the initial and final levels are taken into account. The transition energies, transition probabil...With contributions from Breit interaction, quantum electrodynarnics （QED） corrections and nuclear mass corrections to the initial and final levels are taken into account. The transition energies, transition probabilities, and absorption oscillator strengths of Kα x-ray from Mn XVII to Mn XXIV have been calculated by using relativistic configuration interaction （RCI） and multi-configuration Dirac Fock （MCDF） method in the active interaction approach. Compared with the only available experimental transition data on He-like and Li-like manganese, the present results are in good agreement with them, and the rest of transition data of the present results are new ones. These wide range data can provide useful parameters for the study of the manganese plasma.展开更多
The multi-configuration Dirac-Fock method is used in this work to calculate ground-state ionization potentials of Boron and Carbon isoelectronic sequences from Z = 6 to Z=42. And the contribution of relativistic corre...The multi-configuration Dirac-Fock method is used in this work to calculate ground-state ionization potentials of Boron and Carbon isoelectronic sequences from Z = 6 to Z=42. And the contribution of relativistic corrections, nuclear volume effect, Breit and QED effects to tile results is discussed in the calculation. The results are compared with the scanty existing theoretical and experimental data in the literature and good agreements are achieved. Then analytical expressions of lonization potential along Boron and Carbon isoelectronic sequences are obtained.展开更多
Atomic radiative data such as excitation energies, transition wavelengths, radiative rates, and level lifetimes with high precision are the essential parameters for the abundance analysis, simulation, and diagnostics ...Atomic radiative data such as excitation energies, transition wavelengths, radiative rates, and level lifetimes with high precision are the essential parameters for the abundance analysis, simulation, and diagnostics in fusion and astrophysical plasmas. In this work, we mainly focus on reviewing our two projects performed in the past decade. One is about the ions with Z■30 that are generally of astrophysical interest, and the other one is about the highly charged krypton(Z = 36)and tungsten(Z = 74) ions that are relevant in research of magnetic confinement fusion. Two different and independent methods, namely, multiconfiguration Dirac–Hartree–Fock(MCDHF) and the relativistic many-body perturbation theory(RMBPT) are usually used in our studies. As a complement/extension to our previous works for highly charged tungsten ions with open M-shell and open N-shell, we also mainly focus on presenting and discussing our complete RMBPT and MCDHF calculations for the excitation energies, wavelengths, electric dipole(E1), magnetic dipole(M1), electric quadrupole(E2), and magnetic quadrupole(M2) transition properties, and level lifetimes for the lowest 148 levels belonging to the 3l3configurations in Al-like W61+. We also summarize the uncertainties of our systematical theoretical calculations, by cross-checking/validating our datasets from our RMBPT and MCDHF calculations, and by detailed comparisons with available accurate observations and other theoretical calculations. The data are openly available in Science Data Bank at https://doi.org/10.57760/sciencedb.10569.展开更多
A comprehensive theoretical study of correlation effects on the fine-structure splitting within the ground configuration 3d9 of the Co-like HI45＋, Ta46＋, W47＋, and Au52＋ ions is performed by employing the multi-co...A comprehensive theoretical study of correlation effects on the fine-structure splitting within the ground configuration 3d9 of the Co-like HI45＋, Ta46＋, W47＋, and Au52＋ ions is performed by employing the multi-configuration Dirac-Hartree- Fock method in the active space approximation. It shows that the core-valence correlation with the inner-core 2p electron is more significant than with the outer 3p and 3s electrons, and the correlation with the 2s electron is also noticeable. The core-core correlation seems to be small and can be ignored. The calculated 2D3/2,5/2 splitting energies agree with the recent electron-beam ion-trap measurements [Phys. Rev. A 83 032517 （2011）, Eur. Phys. J. D 66 286 （2012）] to within the experimental uncertainties.展开更多
The mass-and field-shift parameters of the two 2s^(2)S_(1/2)→ 2p^(2)P_(1/2,3/2) transitions in the Li-like Ca ions are calculated by using multi-configuration Dirac-Hartree-Fock(MCDHF) and the relativistic configurat...The mass-and field-shift parameters of the two 2s^(2)S_(1/2)→ 2p^(2)P_(1/2,3/2) transitions in the Li-like Ca ions are calculated by using multi-configuration Dirac-Hartree-Fock(MCDHF) and the relativistic configuration interaction(RCI) methods with the inclusion of the transverse photon(Breit) interaction,vacuum polarization and self-energy corrections.In addition,the mass shift and field shift of these two transitions are calculated,where the field shift is calculated by using the evaluated value δ(r^(2)) obtained by [Atomic Data and Nuclear Data Tables 99 69(2013)].It is found that the mass shift of Li-like Ca ions is greater than the field shift.展开更多
The special mass shift coefficient and field parameter factor of four multiples,3s^4P→3p4P°,3s^4P→3p^4D°,3s^2D→5p^2D°,and 3s^2P→3p^2P°,of ^14N and ^15N were studied using the multi-configuratio...The special mass shift coefficient and field parameter factor of four multiples,3s^4P→3p4P°,3s^4P→3p^4D°,3s^2D→5p^2D°,and 3s^2P→3p^2P°,of ^14N and ^15N were studied using the multi-configuration Dirac-Hartree-Fock method and the relativistic configuration interaction approach.The normal mass shifts,special mass shifts,field shifts,and isotope shifts of N(I)were derived from the theoretical calculated normal mass shift parameter,special mass shift parameter and field parameter factor,and compared with the reported experimental measurements and theoretical results.展开更多
By using soft X-ray spectroscopy, we investigate the inner-shell excitation and relaxation processes in atomic and ionic neon targets. Resonant X-ray emission spectroscopy was applied to neutral neon atom in the regio...By using soft X-ray spectroscopy, we investigate the inner-shell excitation and relaxation processes in atomic and ionic neon targets. Resonant X-ray emission spectroscopy was applied to neutral neon atom in the regions of the [1s]np （n = 3, 4,…, ε） excited states and [1s2p]3pmp （m = 3,4） doubly excited states to obtain the spectroscopic information on the [2p]np and [2p^2]3prnp final electronic states, where square brackets indicate hole states. The energy levels of the [2p^2]3prnp （m = 3,4） electronic states were spectroscopically measured for the first time. As for the ionic neon target, on the other hand, the photoion yield spectroscopy was adopted to survey the 1s→ np （n = 2, 3） resonant excitation and subsequent Auger decay processes for Ne^＋ target-ions. The observed Ne^2＋ photoion yield spectrum is successflllly explained by the theoretical calculations based on the nmlticonfiguration Dirac-Fock method展开更多
A quantum dynamic calculation on a five-dimensional O2/LiF （001） model system is performed using themulti-configuration time-dependent Hartree method.The obtained results show that the mechanism of rotational anddif...A quantum dynamic calculation on a five-dimensional O2/LiF （001） model system is performed using themulti-configuration time-dependent Hartree method.The obtained results show that the mechanism of rotational anddiffractive excitation in details: Comparison with the rotational excited state, the initially non-rotational state is seento favor the inelastic scattering in the rotational excitation process.The surface corrugation can damp the quantuminterferences and produce a greater amount of rotational inelastic scattering at the expense of the elastic process inthe rotational excitation process.The diffraction process and the average energy transferred into the rotational anddiffractive mode are also discussed.展开更多
The photo-excitation and Auger decay processes of inner-shell double vacancy states 1s2s2p^6（1,3^S）3s3p of neutral neon atoms have been studied theoretically. Multi-configuration Dirac-Fock （MCDF） calculations hav...The photo-excitation and Auger decay processes of inner-shell double vacancy states 1s2s2p^6（1,3^S）3s3p of neutral neon atoms have been studied theoretically. Multi-configuration Dirac-Fock （MCDF） calculations have been carried out, with electron correlation effects taken into consideration. The relaxation of core and excited orbitals and configuration interaction are found to be crucial to creating the double vacancy states by single photo-absorption. The predominant decay paths for the double vacancy states turn out to be of the LLM Auger decay to 1s 2s^22p^53s（3p）, KLL Auger decay to 1s^22s2p^43s3p, and KLM Auger decay to 1s^22p^63s（3p）. They lead to further Auger decay, creating the neon ions of multiple charge states. For both double and single vacancy states the spectator type of Auger process is dominated in all the Auger decay processes. Theoretical Anger electron spectra are presented for further investigations, experimental and theoretical.展开更多
Potential energy curves （PECs） for the ground state （X2∑＋） and the four excited electronic states （A2∏, B2∏, C2∑＋, 4∏） of a Bell molecule are calculated using the multi-configuration reference single and ...Potential energy curves （PECs） for the ground state （X2∑＋） and the four excited electronic states （A2∏, B2∏, C2∑＋, 4∏） of a Bell molecule are calculated using the multi-configuration reference single and double excited configuration interaction （MRCI） approach in combination with the aug-cc-pVTZ basis sets. The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm, and the equilibrium bond length Re and the vertical excited energy Te are determined directly. It is evident that the X2∑＋, A2∏, B2∏, C2∑＋ states are bound and 4∏ is a repulsive excited state. With the potentials, all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero （J = 0） by numerically solving the radial SchrSdinger equation of nuclear motion. Then the spectroscopic data are obtained including the rotation coupling constant w e, the anharmonic constant WeXe, the equilibrium rotation constant Be, and the vibration-rotation coupling constant ae. These values are compared with the theoretical and experimental results currently available, showing that they are in agreement with each other.展开更多
Potential energy curves(PECs) for the ground state(X 2 Σ +) and the four excited electronic states(A 2 Π,B 2 Π,C 2 Σ +,4 Π) of a BeH molecule are calculated using the multi-configuration reference single and doub...Potential energy curves(PECs) for the ground state(X 2 Σ +) and the four excited electronic states(A 2 Π,B 2 Π,C 2 Σ +,4 Π) of a BeH molecule are calculated using the multi-configuration reference single and double excited configuration interaction(MRCI) approach in combination with the aug-cc-pVTZ basis sets.The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm,and the equilibrium bond length R e and the vertical excited energy T e are determined directly.It is evident that the X2Σ+,A2Π,B2Π,C2Σ+ states are bound and 4Π is a repulsive excited state.With the potentials,all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero(J = 0) by numerically solving the radial Schr¨odinger equation of nuclear motion.Then the spectroscopic data are obtained including the rotation coupling constant ω e,the anharmonic constant ωexe,the equilibrium rotation constant Be,and the vibration-rotation coupling constant αe.These values are compared with the theoretical and experimental results currently available,showing that they are in agreement with each other.展开更多
The ^(229)Th isotope is a promising candidate for nuclear clocks.However,the clock transition varies due to the electron-induced nuclear frequency shift.To achieve the accuracy required for developing a nuclear clock,...The ^(229)Th isotope is a promising candidate for nuclear clocks.However,the clock transition varies due to the electron-induced nuclear frequency shift.To achieve the accuracy required for developing a nuclear clock,this effect must be precisely determined.In this work,we employed a non-perturbative multi-configuration Dirac-Hartree-Fock(MCDHF) method,in contrast to the perturbation theory used previously,to resolve the electron-induced field shift effect.As a more internally consistent ab initio method,this calculation accounts for subtle differences in the nuclear potential while considering the ^(229)Th isotope in both its ground and isomeric states.Consequently,the nuclear clock transition frequency difference between ^(229)Th^(3+)and ^(229)Th^(4+)was determined to be-639 MHz with computational convergency down to 1 MHz.Given recently measured transition frequency of ^(229)Th^(4+)in ^(229)Th-doped CaF_(2) [Nature 633,63(2024)],here the transition frequency of isolated ^(229)Th^(3+)is predicted to be 2020407009(1)comp.(77)_(δ/(r^(2)))(70)_(ext).MHz,with brackets indicating uncertainties stemming from our atomic structure computations,the nuclear charge radius difference from the literature,and the influence of the crystal environment as reported in the literature.This provides valuable guidance for direct laser excitation of isolated ^(229)Th^(3+)based on ion trap experiments.展开更多
Ab initio calculations of dielectronic recombination(DR)processes from the ground state 1s 2 of He-like argon ion through doubly excited states 1s2snl,1s2pnl(n=2 to 9)of Li-like argon ions are performed using the mult...Ab initio calculations of dielectronic recombination(DR)processes from the ground state 1s 2 of He-like argon ion through doubly excited states 1s2snl,1s2pnl(n=2 to 9)of Li-like argon ions are performed using the multi-configuration HatreeFock method with relativistic correction.The theoretical method and its corresponding computation will be outlined.For higher doubly excited states with n>9,the scaling law is used to extrapolate the Auger and radiative transition rates.The total and stateto-state cross sections with corresponding rate coefficients in the temperature from 102 eV to 106 eV are presented,as well as the DR strengths for all the separate resonances.Moreover,peculiarities of the DR from doubly excited 1s2s3l′configurations are analyzed and the contributions of two-electron-one-photo(TEOP)radiative transitions to the DR cross sections are also investigated,such as 1s2s^(2)→1s^(2)2p,due to the strong configuration interactions.Our theoretical results appear to be in excellent agreement with the previous and recent experimental measurements.展开更多
文摘Based on spin-unrestricted hartree fock theory, we present the spin unrestricted multi- configuration time dependent hartree lock theory （UMCTDHF） to describe the electron correlation dynamics of systems interacting with laser field. The positive spin orbitals and the negative spin orbitals are propagated in their own subspace respectively. The spin orbital in the spin-down subspace acts with that in the spin-up subspace by the reduced density matrix and mean field operator. The ground energy is acquired by propagating the trial wave function in the imaginary time by using spin-restricted MCTDHF （RMCTDHF） and UMCTDHF respectively. Then the ionization probabilities and the electrons energies are calculated by using RMCTDHF and UMCTDHF when the laser field is present. The ionization probability calculated with UMCTDHF agrees with the previous theoretical reports very well. The UMCTDHF method is accurate and applicable for open shell system beyond the capability of the RMCTDHF method.
基金Project supported by the National High Technology Research and Development Program of Chinathe National Natural Science Foundation of China (Grant No. 10874156)the Key Science and Technology Foundation of the China Academy of Engineering Physics (Grant No. 2010A0102003)
文摘The 4s4p excitation energies and the 4s24s4pE1 transitions for zinc-like ions from Z = 48 to 54 are calculated by the multi-configuration Dirac-Hartree-Fock （MCDHF） method in this paper. The results for fine-structure energy levels, wavelengths and lifetimes between Z = 48 （Cd） and Z = 54 （Xe） are presented and compared with other theoretical and experimental results. The calculated values including core-valence correlation are found to be very similar to other theoretical and experimental values. We believe that our calculated values can guide experimentalists in identifying the fine-structure levels in their future work.
基金supported by the Science Challenge Project of China Academy of Engineering Physics(CAEP)(Grant No.TZ2018005)the National Natural Science Foundation of China(Grant Nos.12474277,12374259,12104095,12074081,and 12074082).
文摘For the observed line at 799.23°A in tungsten EBIT experiment,which was assigned to be^(3)F_(4)^(o)−^(3)F_(3)^(o)([Ar]4s^(2)4p^(5)4d)of W^(38+)ion,there were noticeable deviations for most calculated wavelengths from the measured value.To clarify this issue,we carry out an extensive calculation for energy levels and transition properties of W^(38+)ion using the multi-configuration Dirac–Hartree–Fock and relativistic configuration interaction method,in which more deeper inner core electron correlations are included,and different forms of Breit interaction as well as quantum electrodynamics corrections are investigated.It is found that the inner core electron correlations can affect the total energy of levels,while only slightly modify the excited energy of levels in 4s^(2)4p^(5)4d complex.The present calculated wavelengths agree with the corresponding measured values excellently except the line at 799.23Å.Thus we are strongly suspicious this line should be misidentified,and suggest that new experiment with higher resolution and spectra analysis based on more accurate atomic data should be performed for W^(38+)ion.
基金supported by the Leshan Teachers College under Grant No.206113
文摘Relativistic configuration interaction calculations for the states of 1s^22s^2, 1s^22s3l （l = s,p,d） and 1s^22p31 （l=s,p,d） configurations of iron are carried out using relativistic configuration interaction （RCI） and multi-configuration Dirac-Fock （MCDF） method in the active interaction approach. In the present calculation, a large-scale configuration expansion was used in describing the target states. These results are extensively compared with other available calculative and experimental and observed values, the corresponding present results are in good agreement with experimental and observed values, and some differences are found with other available calculative values. Because more relativistic effects are considered than before, the present results should be more accurate and reliable.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.U1832126 and 11874051)the National Key Research and Development Program of China(Grant No.2017YFA0402300)。
文摘The x-ray energies and transition rates associated with single and double electron radiative transitions from the double K hole state 2s2p to the 1s2s and 1s^2 configurations of 11 selected He-like ions(10 ≤ Z ≤ 47) are calculated using the fully relativistic multi-configuration Dirac–Fock method(MCDF). An appropriate electron correlation model is constructed with the aid of the active space method, which allows the electron correlation effects to be studied efficiently. The contributions of the electron correlation and the Breit interaction to the transition properties are analyzed in detail. It is found that the two-electron one-photon(TEOP) transition is correlation sensitive. The Breit interaction and electron correlation both contribute significantly to the radiative transition properties of the double K hole state of the He-like ions. Good agreement between the present calculation and previous work is achieved. The calculated data will be helpful to future investigations on double K hole decay processes of He-like ions.
文摘With contributions from Breit interaction, quantum electrodynarnics （QED） corrections and nuclear mass corrections to the initial and final levels are taken into account. The transition energies, transition probabilities, and absorption oscillator strengths of Kα x-ray from Mn XVII to Mn XXIV have been calculated by using relativistic configuration interaction （RCI） and multi-configuration Dirac Fock （MCDF） method in the active interaction approach. Compared with the only available experimental transition data on He-like and Li-like manganese, the present results are in good agreement with them, and the rest of transition data of the present results are new ones. These wide range data can provide useful parameters for the study of the manganese plasma.
基金Supported by the Science Fund for Young Scholars of Southwest University under Grant No.SWU208035 Fundamental Research Funds of Central University under Grant No.XDJK2009C020
文摘The multi-configuration Dirac-Fock method is used in this work to calculate ground-state ionization potentials of Boron and Carbon isoelectronic sequences from Z = 6 to Z=42. And the contribution of relativistic corrections, nuclear volume effect, Breit and QED effects to tile results is discussed in the calculation. The results are compared with the scanty existing theoretical and experimental data in the literature and good agreements are achieved. Then analytical expressions of lonization potential along Boron and Carbon isoelectronic sequences are obtained.
基金the support from the National Natural Science Foundation of China (Grant Nos. 12074081 and 12104095)。
文摘Atomic radiative data such as excitation energies, transition wavelengths, radiative rates, and level lifetimes with high precision are the essential parameters for the abundance analysis, simulation, and diagnostics in fusion and astrophysical plasmas. In this work, we mainly focus on reviewing our two projects performed in the past decade. One is about the ions with Z■30 that are generally of astrophysical interest, and the other one is about the highly charged krypton(Z = 36)and tungsten(Z = 74) ions that are relevant in research of magnetic confinement fusion. Two different and independent methods, namely, multiconfiguration Dirac–Hartree–Fock(MCDHF) and the relativistic many-body perturbation theory(RMBPT) are usually used in our studies. As a complement/extension to our previous works for highly charged tungsten ions with open M-shell and open N-shell, we also mainly focus on presenting and discussing our complete RMBPT and MCDHF calculations for the excitation energies, wavelengths, electric dipole(E1), magnetic dipole(M1), electric quadrupole(E2), and magnetic quadrupole(M2) transition properties, and level lifetimes for the lowest 148 levels belonging to the 3l3configurations in Al-like W61+. We also summarize the uncertainties of our systematical theoretical calculations, by cross-checking/validating our datasets from our RMBPT and MCDHF calculations, and by detailed comparisons with available accurate observations and other theoretical calculations. The data are openly available in Science Data Bank at https://doi.org/10.57760/sciencedb.10569.
基金supported by the National Natural Science Foundation of China(Grant Nos.11076009 and 11374062)the Chinese Association of Atomic and Molecular Data+1 种基金the Chinese National Fusion Project for ITER(Grant No.2015GB117000)the Leading Academic Discipline Project of Shanghai City,China(Grant No.B107)
文摘A comprehensive theoretical study of correlation effects on the fine-structure splitting within the ground configuration 3d9 of the Co-like HI45＋, Ta46＋, W47＋, and Au52＋ ions is performed by employing the multi-configuration Dirac-Hartree- Fock method in the active space approximation. It shows that the core-valence correlation with the inner-core 2p electron is more significant than with the outer 3p and 3s electrons, and the correlation with the 2s electron is also noticeable. The core-core correlation seems to be small and can be ignored. The calculated 2D3/2,5/2 splitting energies agree with the recent electron-beam ion-trap measurements [Phys. Rev. A 83 032517 （2011）, Eur. Phys. J. D 66 286 （2012）] to within the experimental uncertainties.
基金Project supported by the National Natural Science Foundation of China(Grant No.11864036)the Funds for Creative Research Groups of Gansu Province,China(Grant No.20JR5RA541)。
文摘The mass-and field-shift parameters of the two 2s^(2)S_(1/2)→ 2p^(2)P_(1/2,3/2) transitions in the Li-like Ca ions are calculated by using multi-configuration Dirac-Hartree-Fock(MCDHF) and the relativistic configuration interaction(RCI) methods with the inclusion of the transverse photon(Breit) interaction,vacuum polarization and self-energy corrections.In addition,the mass shift and field shift of these two transitions are calculated,where the field shift is calculated by using the evaluated value δ(r^(2)) obtained by [Atomic Data and Nuclear Data Tables 99 69(2013)].It is found that the mass shift of Li-like Ca ions is greater than the field shift.
基金supported by the National Natural Science Foundation of China(No.11674096,No.11874151,and No.11834003)Shanghai Pujiang Talents Plan(No.18PJ1403100).
文摘The special mass shift coefficient and field parameter factor of four multiples,3s^4P→3p4P°,3s^4P→3p^4D°,3s^2D→5p^2D°,and 3s^2P→3p^2P°,of ^14N and ^15N were studied using the multi-configuration Dirac-Hartree-Fock method and the relativistic configuration interaction approach.The normal mass shifts,special mass shifts,field shifts,and isotope shifts of N(I)were derived from the theoretical calculated normal mass shift parameter,special mass shift parameter and field parameter factor,and compared with the reported experimental measurements and theoretical results.
文摘By using soft X-ray spectroscopy, we investigate the inner-shell excitation and relaxation processes in atomic and ionic neon targets. Resonant X-ray emission spectroscopy was applied to neutral neon atom in the regions of the [1s]np （n = 3, 4,…, ε） excited states and [1s2p]3pmp （m = 3,4） doubly excited states to obtain the spectroscopic information on the [2p]np and [2p^2]3prnp final electronic states, where square brackets indicate hole states. The energy levels of the [2p^2]3prnp （m = 3,4） electronic states were spectroscopically measured for the first time. As for the ionic neon target, on the other hand, the photoion yield spectroscopy was adopted to survey the 1s→ np （n = 2, 3） resonant excitation and subsequent Auger decay processes for Ne^＋ target-ions. The observed Ne^2＋ photoion yield spectrum is successflllly explained by the theoretical calculations based on the nmlticonfiguration Dirac-Fock method
基金Support by the National Natural Science Foundation of China under Grant No.10776022 the Specialized Research Fund for the Doctoral Program of Higher Education under Grant No.20090181110080
文摘A quantum dynamic calculation on a five-dimensional O2/LiF （001） model system is performed using themulti-configuration time-dependent Hartree method.The obtained results show that the mechanism of rotational anddiffractive excitation in details: Comparison with the rotational excited state, the initially non-rotational state is seento favor the inelastic scattering in the rotational excitation process.The surface corrugation can damp the quantuminterferences and produce a greater amount of rotational inelastic scattering at the expense of the elastic process inthe rotational excitation process.The diffraction process and the average energy transferred into the rotational anddiffractive mode are also discussed.
基金Project supported by the National Natural Science Foundation of China (Grant Nos 10434100,10774122)the Core-University Program between Japanese Society of Promotion of Science and Chinese Academy of Sciences+1 种基金the Foundation of Center of Theoretical Nuclear Physics of National Laboratory of Heavy Ion Accelerator of Lanzhouthe Foundation of Northwest Normal University (Grant No NWNU-KJCXGC-03-21)
文摘The photo-excitation and Auger decay processes of inner-shell double vacancy states 1s2s2p^6（1,3^S）3s3p of neutral neon atoms have been studied theoretically. Multi-configuration Dirac-Fock （MCDF） calculations have been carried out, with electron correlation effects taken into consideration. The relaxation of core and excited orbitals and configuration interaction are found to be crucial to creating the double vacancy states by single photo-absorption. The predominant decay paths for the double vacancy states turn out to be of the LLM Auger decay to 1s 2s^22p^53s（3p）, KLL Auger decay to 1s^22s2p^43s3p, and KLM Auger decay to 1s^22p^63s（3p）. They lead to further Auger decay, creating the neon ions of multiple charge states. For both double and single vacancy states the spectator type of Auger process is dominated in all the Auger decay processes. Theoretical Anger electron spectra are presented for further investigations, experimental and theoretical.
文摘Potential energy curves （PECs） for the ground state （X2∑＋） and the four excited electronic states （A2∏, B2∏, C2∑＋, 4∏） of a Bell molecule are calculated using the multi-configuration reference single and double excited configuration interaction （MRCI） approach in combination with the aug-cc-pVTZ basis sets. The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm, and the equilibrium bond length Re and the vertical excited energy Te are determined directly. It is evident that the X2∑＋, A2∏, B2∏, C2∑＋ states are bound and 4∏ is a repulsive excited state. With the potentials, all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero （J = 0） by numerically solving the radial SchrSdinger equation of nuclear motion. Then the spectroscopic data are obtained including the rotation coupling constant w e, the anharmonic constant WeXe, the equilibrium rotation constant Be, and the vibration-rotation coupling constant ae. These values are compared with the theoretical and experimental results currently available, showing that they are in agreement with each other.
文摘Potential energy curves(PECs) for the ground state(X 2 Σ +) and the four excited electronic states(A 2 Π,B 2 Π,C 2 Σ +,4 Π) of a BeH molecule are calculated using the multi-configuration reference single and double excited configuration interaction(MRCI) approach in combination with the aug-cc-pVTZ basis sets.The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm,and the equilibrium bond length R e and the vertical excited energy T e are determined directly.It is evident that the X2Σ+,A2Π,B2Π,C2Σ+ states are bound and 4Π is a repulsive excited state.With the potentials,all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero(J = 0) by numerically solving the radial Schr¨odinger equation of nuclear motion.Then the spectroscopic data are obtained including the rotation coupling constant ω e,the anharmonic constant ωexe,the equilibrium rotation constant Be,and the vibration-rotation coupling constant αe.These values are compared with the theoretical and experimental results currently available,showing that they are in agreement with each other.
基金the support by the National Key Research and Development Program of China (Grant Nos. 2022YFA1602303, and 2022YFA1602500)the support by the National Key Research and Development Program of China (Grant Nos. 2023YFA1606501, and 2022YFA1602504)+5 种基金the support by the National Key Research and Development Program of China (Grant No. 2024YFA1610900)the National Natural Science Foundation of China (Grant Nos. 12074081, and 12104095)the National Natural Science Foundation of China (Grant Nos. 12474251, and 12204110)the National Natural Science Foundation of China (Grant No. 12447106)the support by the National Natural Science Foundation of China (Grant No. 12147101)the Guangdong Major Project of Basic and Applied Basic Research (Grant No. 2020B0301030008)。
文摘The ^(229)Th isotope is a promising candidate for nuclear clocks.However,the clock transition varies due to the electron-induced nuclear frequency shift.To achieve the accuracy required for developing a nuclear clock,this effect must be precisely determined.In this work,we employed a non-perturbative multi-configuration Dirac-Hartree-Fock(MCDHF) method,in contrast to the perturbation theory used previously,to resolve the electron-induced field shift effect.As a more internally consistent ab initio method,this calculation accounts for subtle differences in the nuclear potential while considering the ^(229)Th isotope in both its ground and isomeric states.Consequently,the nuclear clock transition frequency difference between ^(229)Th^(3+)and ^(229)Th^(4+)was determined to be-639 MHz with computational convergency down to 1 MHz.Given recently measured transition frequency of ^(229)Th^(4+)in ^(229)Th-doped CaF_(2) [Nature 633,63(2024)],here the transition frequency of isolated ^(229)Th^(3+)is predicted to be 2020407009(1)comp.(77)_(δ/(r^(2)))(70)_(ext).MHz,with brackets indicating uncertainties stemming from our atomic structure computations,the nuclear charge radius difference from the literature,and the influence of the crystal environment as reported in the literature.This provides valuable guidance for direct laser excitation of isolated ^(229)Th^(3+)based on ion trap experiments.
基金supported by the Chinese National Foundation of Sciences(Grant Nos.10344001 and 10174009)the Science and Technology Foundation of Chinese Academy of Engineering Physics,and National High-Tech ICF Committee in China。
文摘Ab initio calculations of dielectronic recombination(DR)processes from the ground state 1s 2 of He-like argon ion through doubly excited states 1s2snl,1s2pnl(n=2 to 9)of Li-like argon ions are performed using the multi-configuration HatreeFock method with relativistic correction.The theoretical method and its corresponding computation will be outlined.For higher doubly excited states with n>9,the scaling law is used to extrapolate the Auger and radiative transition rates.The total and stateto-state cross sections with corresponding rate coefficients in the temperature from 102 eV to 106 eV are presented,as well as the DR strengths for all the separate resonances.Moreover,peculiarities of the DR from doubly excited 1s2s3l′configurations are analyzed and the contributions of two-electron-one-photo(TEOP)radiative transitions to the DR cross sections are also investigated,such as 1s2s^(2)→1s^(2)2p,due to the strong configuration interactions.Our theoretical results appear to be in excellent agreement with the previous and recent experimental measurements.
