We use the relativistic Hartree-Fock method, many-body perturbation theory and configuration-interaction method to calculate the dependence of atomic transition frequencies on the fine structure constant, alpha. The results of these calculations will be used in the search for variation of the fine structure constant in quasar absorption spectra.
The K-alpha resonance complexes in oxygen ions O I - O VI are theoretically computed and resonance oscillator strengths and wavelengths are presented. The highly resolved photoionization cross sections, with relativistic fine structure, are computed in the coupled channel approximation using the Breit-Pauli R-matrix method. A number of strong K-alpha resonances are found to be appreciable, with resonance oscillator strengths f_r > 0.1. The K-alpha resonance wavelengths of O I-O VI lie in a relatively narrow wavelength range 22 - 23.5 A, and the X-ray opacity in this region should therefore be …
We performed accurate calculation of $α$-dependence ($α=e^2/hc$) of the transition frequencies for ions, which are used in a search for the variation of the fine structure constant $α$ in space-time. We use Dirac-Hartree-Fock method as a zero approximation and then the many-body perturbation theory and configuration interaction methods to improve the results. An important problem of level pseudocrossing (as functions of $α$) is considered. Near the crossing point the derivative of frequencies over $α$ varies strongly (including change of the sign). This makes it very sensitive to the position …
We consider transitions of electron holes (vacancies in otherwise filled shells of atomic systems) in multiply-charged ions that, due to level-crossing of the holes, have frequencies within the range of optical atomic clocks. Strong E1 transitions provide new options for laser-cooling and trapping, while narrow transitions can be used for high-precision spectroscopy and tests of fundamental physics. We show that hole transitions can have extremely high sensitivity to alpha-variation due to large relativistic corrections, and propose candidate transitions that have much larger alpha-sensitiviti…
The hyperfine structure (HFS) of a bound electron is modified by the self-interaction of the electron with its own radiation field. This effect is known as the self-energy correction. In this work, we discuss the evaluation of higher-order self-energy corrections to the HFS of bound P states. These are expressed in a semi-analytic expansion involving powers of Zalpha and ln(Zalpha), where Z is the nuclear charge number and alpha is the fine-structure constant. We find that the correction of relative order alpha (Zalpha)^2 involves only a single logarithm ln(Zalpha) for P_1/2 states [but no ter…
We perform accurate calculations of the dependence of transition frequencies in two valence electron atoms and ions on a variation of the fine structure constant, alpha. The relativistic Hartree-Fock method is used with many-body perturbation theory and configuration interaction methods to calculate transition frequencies. The results are to be used in atomic-clock-type laboratory experiments designed to test whether alpha varies in time.
We study transitions between ground and low-energy excited states of heavy ions corresponding to s-d single-electron transitions or s^2-d^2 double-electron transitions. The large nuclear charge Z and significant change in angular momentum of electron orbitals make these transitions highly sensitive to a potential variation in the fine-structure constant, alpha. The transitions may be considered as candidates for laboratory searches for space-time variation of alpha.
The Coulomb repulsion between ions in a linear Paul trap give rise to anharmonic terms in the potential energy when expanded about the equilibrium positions. We examine the effect of these anharmonic terms on the accuracy of a quantum simulator made from trapped ions. To be concrete, we consider a linear chain of $\text{Yb}^{171+}$ ions stabilized close to the zigzag transition. We find that for typical experimental temperatures, frequencies change by no more than a factor of $0.01\%$ due to the anharmonic couplings. Furthermore, shifts in the effective spin-spin interactions (driven by a spin…
We study atomic systems that are in the frequency range of optical atomic clocks and have enhanced sensitivity to potential time-variation of the fine structure constant, alpha. The high sensitivity is due to coherent contributions from three factors: high nuclear charge Z, high ionization degree, and significant differences in the configuration composition of the states involved. Configuration crossing keeps the frequencies in the optical range despite the large ionization energies. We discuss a few promising examples that have the largest alpha-sensitivities seen in atomic systems.
We study electronic transitions in highly-charged Cf ions that are within the frequency range of optical lasers and have very high sensitivity to potential variations in the fine-structure constant, alpha. The transitions are in the optical despite the large ionisation energies because they lie on the level-crossing of the 5f and 6p valence orbitals in the thallium isoelectronic sequence. Cf16+ is a particularly rich ion, having several narrow lines with properties that minimize certain systematic effects. Cf16+ has very large nuclear charge and large ionisation energy, resulting in the larges…
We consider the application of a basic principle of quantum theory, the tracelessness of a certain class of hamiltonians, to the precision spectroscopy of the molecular hydrogen ions. We show that it is possible to obtain the spin-averaged transition frequencies between states from a simple weighted sum of experimentally accessible spin-dependent transition frequencies. We discuss the cases ${\rm H}_{2}^{+}$ and ${\rm HD}^{+}$, which are distinct in the multipole character of their rovibrational transitions. Inclusion of additional frequencies permits canceling also the electric quadrupole shi…
We reconsider the calculation of rovibrational transition frequencies in hydrogen molecular ions. Some previously neglected contributions, such as the deuteron polarizability, are included into consideration in comparison with our previous work. In particular, one-loop and two-loop QED corrections at $mα^7$ and $mα^8$ orders are recalculated in the framework of the adiabatic approximation, with systematic inclusion of corrections associated with vibrational motion. Improved theoretical transitions frequencies are obtained and found to be in very good agreement with recent high-precision spectr…
Ions with similar charge-to-mass ratios cannot be separated from existing beam profile monitors (BPMs) in nuclear facilities in which low-energy radioactive ions are produced due to nuclear fusion reactions. In this study, we developed a BPM using a microchannel plate and a charge-coupled device to differentiate the beam profiles of alpha-decaying radioactive isotopes from other ions (reaction products) produced in a nuclear reaction. This BPM was employed to optimize the low-energy radioactive francium ion (Fr+) beam developed at the Cyclotron and Radioisotope Center (CYRIC), Tohoku Universit…
Level crossings in the ground state of ions occur when the nuclear charge Z and ion charge Z_ion are varied along an isoelectronic sequence until the two outermost shells are nearly degenerate. We examine all available level crossings in the periodic table for both near neutral ions and highly charged ions (HCIs). Normal E1 transitions in HCIs are in X-ray range, however level crossings allow for optical electromagnetic transitions that could form the reference transition for high accuracy atomic clocks. Optical E1 (due to configuration mixing), M1 and E2 transitions are available in HCIs near…
Theories unifying gravity with other interactions suggest spatial and temporal variation of fundamental "constants" in the Universe. A change in the fine structure constant, alpha, could be detected via shifts in the frequencies of atomic transitions in quasar absorption systems. Recent studies using 140 absorption systems from the Keck telescope and 153 from the Very Large Telescope, suggest that alpha varies spatially. That is, in one direction on the sky alpha seems to have been smaller at the time of absorption, while in the opposite direction it seems to have been larger. To continue this…
The reduced-mass dependence of relativistic and radiative effects in simple muonic bound systems is investigated. The spin-dependent nuclear recoil correction of order (Zalpha)^4 mu^3/m_N^2 is evaluated for muonic hydrogen and deuterium, and muonic helium ions (mu is the reduced mass and m_N is the nuclear mass). Relativistic corrections to vacuum polarization of order alpha (Zalpha)^4 mu are calculated, with a full account of the reduced-mass dependence. The results shift theoretical predictions. The radiative-recoil correction to vacuum polarization of order alpha (Zα)^5 ln^2(Zalpha) mu^2/m_…
Resonance fluorescence of laser-driven highly charged ions is studied in the relativistic regime by solving the time-dependent master equation in a multi-level model. Our ab initio approach based on the Dirac equation allows for investigating highly relativistic ions, and, consequently, provides a sensitive means to test correlated relativistic dynamics, bound-state quantum electrodynamic phenomena and nuclear effects by applying coherent light with x-ray frequencies. Atomic dipole or multipole moments may be determined to unprecedented accuracy by measuring the interference-narrowed fluoresce…
High-precision variational calculations of the operators for the relativistic corrections in the leading $mα^4$ order are presented. The ro-vibrational states in the range of the total orbital angular momentum $L\!=\!0\!-\!4$ and vibrational quantum number $v\!=\!0\!-\!10$ for the $\mbox{H}_2^+$ and $\mbox{HD}^+$ molecular ions are considered. We estimate that about ten significant digits are obtained. This high precision is required for making theoretical predictions for transition frequencies at the level of $10^{-12}$ relative uncertainty.
We calculate the DC Stark effect for three molecular hydrogen ions in the non-relativistic approximation. The effect is calculated both in dependence on the rovibrational state and in dependence on the hyperfine state. We discuss special cases and approximations. We also calculate the AC polarisabilities for several rovibrational levels, and therefrom evaluate accurately the black-body radiation shift, including the effects of excited electronic states. The results enable the detailed evaluation of certain systematic shifts of the transitions frequencies for the purpose of ultra-high-precision…
Recoil corrections to the atomic decay rate are considered in the order of Zm/M . The expressions are treated exactly without any expansion over Z alpha. The expressions obtained are valid both for muonic atoms (for which they contribute on the level of a few percent in high Z ions) and for electronic atoms. Explicit results for Lyman-alpha transitions for low-Z of the order (Zm/M)(Z alpha)^2 are also presented.
We provide an up to date summary of the theory contributions to the 2S-2P Lamb shift and the fine structure of the 2P state in the muonic helium ion $(\mathrm{μ^4He})^+$. This summary serves as the basis for the extraction of the alpha particle charge radius from the muonic helium Lamb shift measurements at the Paul Scherrer Institute, Switzerland. Individual theory contributions needed for a charge radius extraction are compared and compiled into a consistent summary. The influence of the alpha particle charge distribution on the elastic two-photon exchange is studied to take into account pos…
Evidence that the fine structure constant, alpha, was different in an early epoch has recently been found in quasar (QSO) absorption spectra. An accurate laboratory measurement of alpha variation could help to distinguish between space and time variation of alpha and possibly confirm the QSO results. We have performed calculations of the relativistic energy shifts that a variation of alpha would cause in a wide range of atomic spectra. A laboratory measurement of how these transition frequencies vary over time is vital in determining whether alpha is varying today.
The heavy ion probability for continuum e+ e- pair production has been calculated to all orders in Z alpha as a function of impact parameter. The formula resulting from an exact solution of the semiclassical Dirac equation in the ultrarelativistic limit is evaluated numerically. In a calculation of gamma = 100 colliding Au ions the probability of e+ e- pair production is reduced from the perturbation theory result throughout the impact parameter range.
We propose 10 highly-charged ions as candidates for the development of next generation atomic clocks, quantum information, and search for $α$-variation. They have long-lived metastable states with transition frequencies to the ground state between 170-3000 nm, relatively simple electronic structure, stable isotopes and high sensitivity to $α$-variation (e.g., Sm$^{14+}$, Pr$^{10+}$, Sm$^{13+}$, Nd$^{10+}$). We predict their properties crucial for the experimental exploration and highlight particularly attractive systems for these applications.
We demonstrate that several metastable excited states in Hf$~$II, Hf$~$IV and W$~$VI ions may be good clock states since they are sufficiently long-living and are not sensitive to the perturbations. Cooling E1 transitions are available. Energy levels, Landé $g$-factors, transition amplitudes for electric dipole (E1), electric quadrupole (E2), and magnetic dipole (M1) transitions, lifetimes, and electric quadrupole moments for Hf$~$II, Hf$~$IV, and W$~$VI ions are investigated using a combination of several methods of relativistic many-body calculations including the configuration interaction (…
A theoretical study the all two-photon transitions from initial bound states with ni = 2, 3 in hydrogenic ions is presented. High-precision values of relativistic decay rates for ions with nuclear charge in the range 1 =< Z =< 92 are obtained through the use of finite basis sets for the Dirac equation constructed from B-splines. We also report the spectral (energy) distributions of several resonant transitions, which exhibit interesting structures, such as zeroes in the emission spectrum, indicating that two-photon emission is strongly suppressed at certain frequencies. We compare two differen…
Attempts are made to unify gravity with the other three fundamental forces of nature. As suggested by higher dimensional models, this unification may require space and time variation of some dimensionless fundamental constants. In this scenario, probing temporal variation of the electromagnetic fine structure constant ($α= \frac{e^2} {\hbar c}$) in low energy regimes at the cosmological time scale is of immense interest. Atomic clocks are ideal candidates for probing $α$ variation because their transition frequencies are measured to ultra-high precision accuracy. Since atomic transition freque…
We demonstrate that experiments measuring the transition energies of rare-earth ions doped in crystalline lattices are sensitive to violations of Local Lorentz Invariance and Einstein's Equivalence Principle. Using the crystal field of LaCl$_{3}$ as an example, we calculate the frame-dependent energy shifts of the transition frequencies between low-lying states of Ce$^{3+}$, Nd$^{3+}$, and Er$^{3+}$ dopants in the context of the Standard Model Extension, and show that they have high sensitivity to electron anomalies that break rotational invariance.
We discuss possible search for optical transitions in Sm13+ and Sm14+ using ab initio calculations of differential dynamic polarizability. We calculate dynamic polarizability for M1 transition between first and second excited states of Sm14+ . Transition amplitudes and energies within optical range for states that contribute to the polarizability of the mentioned transition are presented. Employing simple analytical formula for polarizability data in the vicinity of a resonance and assuming that several values of the polarizability for different laser frequencies will be measured one can find …
We use the combination of configuration interaction and many-body perturbation theory method (CI+MBPT) to perform ab initio calculations the low-energy spectra of Cr II with high accuracy. It is found that second-order MBPT diagrams should be included in a consistent and complete way for the MBPT to improve the accuracy of calculations in this five-valence-electron system. This contrasts with previous ions with fewer valence electrons where it was found that single-valence-electron diagrams dominate the corrections. Isotope shifts and relativistic shifts (q-values) are calculated for use in as…
We identify the molecular ion NH^+ as a potential candidate for probing variations in the fine structure constant alpha and electron-to-proton mass ratio mu. NH^+ has an anomalously low-lying excited Sigma state, being only a few hundred cm^-1 above the ground Pi state. Being a light molecule, this proximity is such that rotational levels of the respective states are highly intermixed for low angular momenta. We find that several low-frequency transitions within the collective rotational spectrum experience enhanced sensitivity to alpha- and mu-variation. This is attributable to the close prox…
