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Register a new userCorrelation, Breit and Quantum Electrodynamics effects on energy level and transition properties of W$^{54+}$ ion
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The electron correlation effects and Breit interaction as well as Quantum Electro-Dynamics (QED) effects were expected to have important contribution to the energy level and transition properties of heavy highly charged ions. The ground states [Ne]$3s^{2}3p^{6}3d^{2}$ and first excited states [Ne]3s$^{2}3p^{5}3d^{3}$ of W$^{54+}$ ion have been studied by using Multi-Configuration Dirac-Fock method with the implementation of Grasp2K package. A restricted active space was employed to investigate the correlation contribution from different models. The Breit interaction and QED effects were taken into account in the relativistic configuration interaction calculation with the converged wavefunction. It is found that the correlation contribution from 3s and 3p orbital have important contribution to the energy level, transition wavelength and probability of the ground and the first excited state of W$^{54+}$ ion.
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Highly accurate theoretical predictions of transition energies in the radium monofluoride molecule, $^{226}$RaF and radium cation, $^{226}$Ra$^+$, are reported. The considered transition $X~^2Sigma_{1/2} to A~^2Pi_{1/2}$ 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. For molecular and atomic predictions we go beyond the Dirac-Coulomb Hamiltonian and treat high-order electron correlation effects within the coupled cluster theory with the inclusion of quadruple and ever higher amplitudes. Effects of quantum electrodynamics (QED) are included non-perturbatively using the model QED operator that is implemented now for molecules. It is shown that the inclusion of QED effects in molecular and atomic calculations is a key ingredient in resolving the discrepancy between the theoretical values obtained within the Dirac-Coulomb-Breit Hamiltonian and the experiment. The remaining deviation from the experimental values is within a few meV. This is more than an order of magnitude better than the chemical accuracy, 1 kcal/mol=43 meV, that is usually considered as a guiding thread in theoretical molecular physics.
We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear Muffin-Tin Orbital (FP-LMTO) and Korringa-Kohn-Rostoker (FP-KKR) methods with a perturbative solver for the effective impurity suitable for moderately correlated systems. We have tested the method in detail for the case of Ni and investigated the sensitivity of the results to the computational scheme and to the complete self-consistency. It is demonstrated that the LDA+DMFT method can resolve a long-standing controversy between the LDA/GGA density functional approach and experiment for equilibrium lattice constant and bulk modulus of Mn.
Transition frequencies of Fe II ion are known to be very sensitive to variation of the fine structure constant alpha. The resonance absorption lines of Fe II from objects at cosmological distances are used in a search for the possible variation of alpha in cause of cosmic time. In this paper we calculated the dependence of the transition frequencies on alpha^2 (q-factors) for Fe II ion. We found corrections to these coefficients from valence-valence and core-valence correlations and from the Breit interaction. Both the core-valence correlation and Breit corrections to the q-factors appeared to be larger than had been anticipated previously. Nevertheless our calculation confirms that the Fe II absorption lines seen in quasar spectra have large q-factors of both signs and thus the ion Fe II alone can be used in the search for the alpha-variation at different cosmological epochs.
A detailed-level collisional-radiative model for the M1 transition spectrum of the Ca-like W$^{54+}$ ion as observed in an electron beam ion trap (EBIT) was constructed based on atomic data calculated by the relativistic configuration interaction method and distorted wave theory. The present calculated transition energy, rate and intensity of W$^{54+}$ M1 transitions are compared with previous theoretical and experimental values. The results are in reasonable agreement with the available experimental and theoretical data. The synthetic spectrum explained the EBIT spectrum in the 12-20 nm region, while a new possibly strong transition has been predicted to be observable with an appropriate electron beam energy. The present work provides accurate atomic data that may be used in plasma diagnostics applications.
Recently, we have demonstrated (Jin et al. 2020, J. Phys. B: At. Mol. Opt. Phys. 53, 075201) that a hybrid subconfiguration-average and level-to-level distorted wave treatment of electron-impact single ionisation (EISI) of W$^{14+}$ ions represents an accurate and manageable approach for the calculation of EISI cross sections of a complex ion. Here we demonstrate the more general validity of this approach by comparing hybrid cross sections for EISI of W$^{15+}$ and W$^{16+}$ with the recent experimental results of Schury et al. 2020, J. Phys. B: At. Mol. Opt. Phys. 53, 015201). Our calculations also account for the resonant-excitation double autoionisation (REDA) process which is important in the electron energy range 370-600 eV and for the possible presence of initially metastable ions in the experiment.
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