The two-loop self-energy correction to the ground state Lamb shift is calculated for hydrogen-like ions with the nuclear charge Z=10-30 without any expansion in the binding field of the nucleus. A calculational technique is reported for treatment of Feynman diagrams in the mixed coordinate-momentum representation, which yields significant improvement in numerical accuracy as compared to previous results. An extrapolation of the all-order numerical data towards Z=1 yields a result for the higher-order remainder function for hydrogen. The previously reported disagreement between the all-order and the perturbative approaches is reduced to the marginal agreement.
Theoretical calculations of the Lamb shift provide the basis required for the determination of the Rydberg constant from spectroscopic measurements in hydrogen. The recent high-precision determination of the proton charge radius drastically reduced the uncertainty in the hydrogen Lamb shift originating from the proton size. As a result, the dominant theoretical uncertainty now comes from the two- and three-loop QED effects, which calls for further advances in their calculations. We review the present status of theoretical calculations of the Lamb shift in hydrogen and light hydrogen-like ions …
The static dipole polarizability for the hydrogen molecular ions H$_2^+$, HD$^+$, and D$_2^+$ are calculated. These new data for polarizability takes into account the leading order relativistic corrections to the wave function of the three-body system resulted from the Breit-Pauli Hamiltonian of $mα^4$ order. Our study covers a wide range of rotational ($L=0-5$) and vibrational ($v=0-10$) states, which are of practical interest for precision spectroscopy of the hydrogen molecular ions.
In this work, analytical formulas for the static multipole polarizabilities of hydrogen-like ions are derived by using the analytical wave functions and the reduced Green function and by applying a numerical fitting procedure. Our results are then applied to the studies of blackbody radiation shifts to atomic energy levels at different temperatures. Our analytical results can be served as a benchmark for other theoretical methods.
We describe a nonperturbative (in Zalpha) numerical evaluation of the one-photon electron self energy for 3P_{1/2}, 3P_{3/2}, 4P_{1/2} and 4P_{3/2} states in hydrogenlike atomic systems with charge numbers Z=1 to 5. The numerical results are found to be in agreement with known terms in the expansion of the self energy in powers of Zalpha and lead to improved theoretical predictions for the self-energy shift of these states.
Polarization properties of the photons emitted in the two-photon decay of hydrogen-like ions are studied within the framework of the density matrix and second-order perturbation theory. In particular, we derive the polarization correlation function that gives the probability of the (two-photon) coincidence measurement performed by polarization-sensitive detectors. Detailed calculations of this function are performed for the $2s_{1/2} \to 1s_{1/2}$ transition in neutral hydrogen as well as Xe$^{53+}$ and U$^{91+}$ ions. The obtained results allow us to understand the influence of relativistic a…
The one-loop self-energy correction to the hyperfine structure splitting of the 1s and 2s states of hydrogenlike ions is calculated both for the point and finite nucleus. The results of the calculation are combined with other corrections to find the ground state hyperfine splitting in lithiumlike ^{209}Bi^{80+} and ^{165}Ho^{64+}.
One- and two-photon transitions in the hydrogen atom are analytically evaluated in the absence and in the presence of an external electric field. The emission probabilities are different for the hydrogen and anti-hydrogen atoms due to the existence of contributions, linear in electric field. The magnitude of these contributions is evaluated within the nonrelativistic limit. The Coulomb Green function method is applied. Different nonrelativistic "forms" for the decay probabilities in combination with different gauge choices are considered. The three-photon E1E1E1 2p-1s transition probability is…
We develop {\it ab initio} relativistic QED theory for elastic electron scattering on hydrogen-like highly charged ions for impact energies where, in addition to direct (Coulomb) scattering, the process can also proceed via formation and consequent Auger decay of autoionizing states of the corresponding helium-like ions. Even so the primary goal of the theory is to treat electron scattering on highly charged ions, a comparison with experiment shows that it can also be applied for relatively light ions covering thus a very broad range of the scattering systems. Using the theory we performed cal…
Comparison of precision frequency measurements to quantum electrodynamics (QED) predictions for Rydberg states of hydrogen-like ions can yield information on values of fundamental constants and test theory. With the results of a calculation of a key QED contribution reported here, the uncertainty in the theory of the energy levels is reduced to a level where such a comparison can yield an improved value of the Rydberg constant.
Two--photon decay of hydrogen--like ions is studied within the framework of second--order perturbation theory, based on relativistic Dirac's equation. Special attention is paid to the effects arising from the summation over the negative--energy (intermediate virtual) states that occurs in such a framework. In order to investigate the role of these states, detailed calculations have been carried out for the $2s_{1/2} - 1s_{1/2}$ and $2p_{1/2} - 1s_{1/2}$ transitions in neutral hydrogen H as well as for hydrogen--like xenon Xe$^{53+}$ and uranium U$^{91+}$ ions. We found that for a correct evalu…
Approximate scaling laws with respect to the nuclear charge are introduced for the time-dependent Dirac equation describing hydrogen-like ions subject to laser fields within the dipole approximation. In particular, scaling relations with respect to the laser wavelengths and peak intensities are discussed. The validity of the scaling relations is investigated for two-, three-, four-, and five-photon ionization of hydrogen-like ions with the nuclear charges ranging from $Z=1$ to $92$ by solving the corresponding time-dependent Dirac equations adopting the properly scaled laser parameters. Good a…
We describe the current status of high-precision ab initio calculations of the spectra of molecular hydrogen ions (H_2^+ and HD^+) and of two experiments for vibrational spectroscopy. The perspectives for a comparison between theory and experiment at a level of 1 ppb are considered.
We consider excitation of highly charged hydrogen-like ions by the impact of equivelocity electrons and protons. The kinetic energy of the protons is more than three orders of magnitude larger than that of the equivelocity electrons. It is shown, however, that despite this fact, the electrons can be much more effective in inducing excitation at collision velocities (slightly) above the threshold for electron impact excitation. The basic reason for this is the strong distortion of the motion of the electron by the attractive field of the nucleus of the highly charged ion.
We consider higher-order corrections to hyperfine coefficients related to the spin-orbit and spin-spin tensor interactions in hydrogen molecular ions. The $mα^7 \ln(α)$-order radiative correction is derived in the NRQED framework. We present complete numerical calculations, including as well the $mα^6$-order relativistic correction, for the case of H$_2^+$. The theoretical uncertainty is reduced by more than one order of magnitude with respect to the Breit-Pauli level, down to a few ppm. We also compare our results with available rf spectroscopy data.
We review recent experiments on HD$^+$ spectroscopy. The reduced proton-deuteron mass to electron mass ratio, $μ_{pd}/m_e$, is inferred from the comparison of theory and experiment. Theoretical issues related to the calculations of the spin structure, which are currently the main limiting factor of theoretical accuracy, are discussed.
The two-loop self-energy correction to the Lamb shift of hydrogen-like ions is calculated for the $1s$, $2s$, and $2p_{1/2}$ states and nuclear charge numbers $Z = 30$-$100$. The calculation is performed to all orders in the nuclear binding strength parameter $Zα$. As compared to previous calculations of this correction, numerical accuracy is improved by an order of magnitude and the region of the nuclear charges is extended. An analysis of the $Z$-dependence of the obtained results demonstrates their consistency with the known $Zα$-expansion coefficients.
The ground state hyperfine splitting values of high Z hydrogenlike ions are calculated. The relativistic, nuclear and QED corrections are taken into account. The nuclear magnetization distribution correction (the Bohr-Weisskopf effect) is evaluated within the single particle model with the g_{S}-factor chosen to yield the observed nuclear moment. An additional contribution caused by the nuclear spin-orbit interaction is included in the calculation of the Bohr-Weisskopf effect. It is found that the theoretical value of the wavelength of the transition between the hyperfine splitting components …
The angular and polarization properties of the photon pair emitted in the two--photon decay of $2s$ hyperfine states in hydrogenlike ions are investigated within the relativistic Dirac framework and second order perturbation theory. The studied transitions are $2s_{1/2}\,(F=1,0)\to1s_{1/2}\,(F=1,0)$ in Hydrogen atom and $2s_{1/2}\,(F=4,3)\to1s_{1/2}\,(F=4,3)$ in hydrogenlike Uranium ion. Two different emission patterns are found: For non-spin-flip transitions, the angular correlation ($i.e.$ the angular distribution of the emitted photons) is of the type $\sim 1+\cos^2θ$, while the linear pola…
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…
The non-resonant two-photon ionization of hydrogen-like ions is studied in second-order perturbation theory, based on the Dirac equation. To carry out the summation over the complete Coulomb spectrum, a Green function approach has been applied to the computation of the ionization cross sections. Exact second-order relativistic cross sections are compared with data as obtained from a relativistic long-wavelength approximation as well as from the scaling of non-relativistic results. For high-Z ions, the relativistic wavefunction contraction may lower the two-photon ionization cross sections by a…
Accurate calculations of the nuclear recoil effect to the Lamb shift of hydrogen-like atoms are presented. Numerical results are reported for the $ns$ states with $n \leq 5$ and for the $2p_{1/2}$ and $2p_{3/2}$ states. The calculations are performed to the first order in the electron-nucleus mass ratio and to all orders in the nuclear binding strength parameter $Zα$ (where $Z$ is the nuclear charge number and $α$ is the fine structure constant). The obtained results provide accurate predictions for the higher-order remainder beyond the known $Zα$-expansion terms. In the case of hydrogen, the …
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…
The angular distribution of the emitted electrons, following the two-photon ionization of the hydrogen-like ions, is studied within the framework of second order perturbation theory and the Dirac equation. Using a density matrix approach, we have investigated the effects which arise from the polarization of the incoming light as well as from the higher multipoles in the expansion of the electron--photon interaction. For medium- and high-Z ions, in particular, the non-dipole contributions give rise to a significant change in the angular distribution of the emitted electrons, if compared with th…
Time-dependent close-coupling calculations of the ionization and excitation cross section for antiproton collisions with molecular hydrogen ions are performed in an impact-energy range from 0.5 keV to 10 MeV. The Born-Oppenheimer and Franck-Condon approximations as well as the impact parameter method are applied in order to describe the target molecule and the collision process. It is shown that three perpendicular orientations of the molecular axis with respect to the trajectory are sufficient to accurately reproduce the ionization cross section calculated by [Sakimoto, Phys. Rev. A 71, 06270…
Expectation values of the Breit operators and the $Q$ terms are calculated for HD$^+$ with the vibrational number $v=0-4$ and the total angular momentum $L=0-4$. Relativistic and radiative corrections to some ro-vibrational transition frequencies are determined. Numerical uncertainty in $R_{\infty}α^2$ order correction is reduced to sub kHz or smaller. Our work provides an independent verification of Korobov's calculations [Phys. Rev. A {\bf74}, 052506 (2006); {\bf77}, 022509 (2008)].
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…
The angular distribution of the emitted electrons, following the two--photon ionization of the hydrogen--like ions, is studied within the framework of second order perturbation theory \textit{and} the Dirac equation. Using a density matrix approach, we have investigated the effects which arise from the polarization of the incoming light as well as from the higher multipoles in the expansion of the electron--photon interaction. For medium-- and high--Z ions, in particular, the non--dipole contributions give rise to a significant change in the angular distribution of the emitted electrons, if co…
We present a theoretical investigation of the radiative recombination of twisted Bessel electrons with initially hydrogen-like (finally helium-like) heavy ions. In our study, we focus especially on the linear polarization of x-ray photons emitted in the electron capture into the ground $1s^2_{1/2}$ ionic state. Particular emphasis is placed on the question of how this polarization is affected if incident hydrogen-like ions are themselves spin-polarized. To explore such a "polarization transfer" we apply the density matrix theory and derive the Stokes parameters of recombination x-rays for the …
We calculate ionization energies and fundamental vibrational transitions for H$_2^+$, D$_2^+$, and HD$^+$ molecular ions. The NRQED expansion for the energy in terms of the fine structure constant $α$ is used. Previous calculations of orders $mα^6$ and $mα^7$ are improved by including second-order contributions due to the vibrational motion of nuclei. Furthermore, we evaluate the largest corrections at the order $mα^8$. That allows to reduce the fractional uncertainty to the level of $7\cdot10^{-12}$ for fundamental transitions and to $4\cdot10^{-12}$ for the ionization energies.
Presented here is a description of the ionization of hydrogen and hydrogenic ions by antiproton-impact, based on very large scale numerical solutions of the time-dependent Schrödinger equation in three spatial dimensions and on analysis of the topology of the electronic eigenenergy surfaces in the plane of complex internuclear distance. Comparison is made with other theories and very recent measurements.
Quantum electrodynamics in very strong Coulomb fields is one scope which has not yet been tested experimentally with suffcient accuracy to really determine whether the perturbative approach is valid. One sensitive test is the determination of the 1s Lamb Shift in highly-charged very heavy ions. The 1s Lamb Shift of hydrogen-like lead (Pb81+) and gold (Au78+) has been determined using the novel detector concept of silicon microcalorimeters for the detection of hard X-rays. The results of (260 +- 22) eV for lead and (208 +- 13) eV for gold are within error bars in good agreement with theoretical…
The total two-photon decay rate of hydrogen-like ions is studied using relativistic quantum electrodynamics. In particular, we analyse how finite nuclear size and QED vacuum polarization corrections affect the decay rate. To calculate these corrections, a finite basis set method based on $B$-splines is used for the generation of quasi-complete atomic spectra and, hence, of the relativistic Green's function. By making use of this $B$-spline approach, high precision calculations have been performed for the $2s_{1/2} \to 1s_{1/2} + 2γ$ and $2p_{1/2} \to 1s_{1/2} + 2γ$ decay of hydrogen-like ions …
We investigate black-body induced energy shifts for low-lying levels of atomic systems, with a special emphasis on transitions used in current and planned high-precision experiments on atomic hydrogen and ionized helium. Fine-structure and Lamb-shift induced black-body shifts are found to increase with the square of the nuclear charge number, whereas black-body shifts due to virtual transitions decrease with increasing nuclear charge as the fourth power of the nuclear charge. We also investigate the decay width acquired by the ground state of atomic hydrogen, due to interaction with black-body…
Today, the 'hydrogen atom model' is known to play its role not only in teaching the basic elements of quantum mechanics but also for building up effective theories in atomic and molecular physics, quantum optics, plasma physics, or even in the design of semiconductor devices. Therefore, the analytical as well as numerical solutions of the hydrogen--like ions are frequently required both, for analyzing experimental data and for carrying out quite advanced theoretical studies. In order to support a fast and consistent access to these (Coulomb--field) solutions, here we present the Dirac program …
The two-photon decay in hydrogen-like ions is investigated within the framework of second order perturbation theory and Dirac's relativistic equation. Special attention is paid to the angular correlation of the emitted photons as well as to the degree of linear polarization of one of the two photons, if the second is just observed under given angles. Expressions for the angular correlation and the degree of linear polarization are expanded in terms of $\cosθ$-polynomials, whose coefficients depend on the atomic number and the energy sharing of the emitted photons. The effects of including high…
The possible use of high-resolution rovibrational spectroscopy of the hydrogen molecular ions H + 2 and HD + for an independent determination of several fundamental constants is analyzed. While these molecules had been proposed for metrology of nuclear-to-electron mass ratios, we show that they are also sensitive to the radii of the proton and deuteron and to the Rydberg constant at the level of the current discrepancies colloquially known as the proton size puzzle. The required level of accuracy, in the 10 --12 range, can be reached both by experiments, using Doppler-free two-photon spectrosc…
Calculation of higher-order two-loop corrections is now a limiting factor in development of the bound state QED theory of the Lamb shift in the hydrogen atom and in precision determination of the Rydberg constant. Progress in the study of light hydrogen-like ions of helium and nitrogen can be helpful to investigate these uncalculated terms experimentally. To do that it is necessary to develop a theory of such ions. We present here a theoretical calculation for low energy levels of helium and nitrogen ions.
The hyperfine structure (hfs) and the g factor of a bound electron are caused by external magnetic fields. For the hfs, the magnetic field is due to the nuclear spin. A uniform-in-space and constant-in-time magnetic field is used to probe the bound-electron g factor. The self-energy corrections to these effects are more difficult to evaluate than those to the Lamb shift. Here, we describe a numerical approach for both effects in the notoriously problematic regime of hydrogen-like bound systems with low nuclear charge numbers. The calculation is nonperturbative in the binding Coulomb field. Acc…
New approach to highly accurate calculations of the photodetachment cross-sections of the negatively charged hydrogen ions is developed. This effective, fast and numerically stable method is based on the use of the Rayleigh's formula for the spherical Bessel functions. Photodetachment cross-sections of the negatively charged hydrogen ion(s) ${}^{\infty}$H$^{-}$, ${}^{1}$H$^{-}$ (protium), ${}^{2}$H$^{-}$ (deuterium D$^{-}$) and ${}^{3}$H$^{-}$ (tritium T$^{-}$) are determined with the use of highly accurate, truly correlated, variational wave functions constructed for these ions. Our method al…
The shielding of the nuclear magnetic moment by the bound electron in hydrogen-like ions is calculated ab initio with inclusion of relativistic, nuclear, and quantum electrodynamics (QED) effects. The QED correction is evaluated to all orders in the nuclear binding strength parameter and, independently, to the first order in the expansion in this parameter. The results obtained lay the basis for the high-precision determination of nuclear magnetic dipole moments from measurements of the g-factor of hydrogen-like ions.
Absorption of infrared and visible radiation from stellar emission spectra by the negatively charged hydrogen ions H$^{-}$ is considered. The explicit formula for the photodetachment cross-section of the negatively charged hydrogen ion(s) is derived. Photodetachemnt cross-sections of the ${}^{\infty}$H$^{-}$, ${}^{3}$H$^{-}$ (or T$^{-}$), ${}^{2}$H$^{-}$ (or D$^{-}$) and ${}^{1}$H$^{-}$ ions are determined to high accuracy and for a large number of photo-electron momenta/energies. We introduce criteria which can be used to evaluate the overall quality of highly accurate wave functions of the h…
The \textsc{Greens} library is presented which provides a set of C++ procedures for the computation of the (radial) Coulomb wave and Green's functions. Both, the nonrelativistic as well as relativistic representations of these functions are supported by the library. However, while the wave functions are implemented for all, the bound and free--electron states, the Green's functions are provided only for bound--state energies $(E < 0$). Apart from the Coulomb functions, moreover, the implementation of several special functions, such as the Kummer and Whittaker functions of the first and second …
Wavefunction-splitting or mask method, widely used in the non-relativistic calculations of the photoelectron angular distributions, is extended to the relativistic domain within the dipole approximation. Since the closed-form expressions for the relativistic Volkov states are not available within the dipole approximation, we build such states numerically solving a single second-order differential equation. We calculate the photoelectron energy spectra and angular distributions for highly charged ions under different ionization regimes with both the direct and the relativistic mask methods. We …
Parity nonconservation (PNC) effect in recombination of a polarized electron with a heavy H-like ion in case of resonance with a doubly excited state of the corresponding He-like ion is studied. It is assumed that photons of the energy corresponding to the one-photon decay of the doubly excited state into the $2^1S_0$ or the $2^3P_0$ state are detected at a given angle with respect to the incident electron momentum. Calculations are performed for heliumlike thorium ($Z = 90$) and gadolinium ($Z = 64$), where the $2^1S_0$ and $2^3P_0$ levels are near to cross and, therefore, the PNC effect is s…
We report an ab initio calculation of the shielding of the nuclear magnetic moment by the bound electron in hydrogen-like ions. This investigation takes into account several effects that have not been calculated before (electron self-energy, vacuum polarization, nuclear magnetization distribution), thus bringing the theory to the point where further progress is impeded by the uncertainty due to nuclear-structure effects. The QED corrections are calculated to all orders in the nuclear binding strength parameter and, independently, to the leading order in the expansion in this parameter. The res…
The static and dynamic electric multipolar polarizabilities and second hyperpolarizabilities of the H$_2^+$, D$_2^+$, and HD$^+$ molecular ions in the ground and first excited states are calculated nonrelativistically using explicitly correlated Hylleraas basis sets. The calculations are fully nonadiabatic; the Born-Oppenheimer approximation is not used. Comparisons are made with published theoretical and experimental results, where available. In our approach, no derivatives of energy functions nor derivatives of response functions are needed. In particular, we make contact with earlier calcul…
Electronic stopping cross sections (SCS) of nickel, silicon and nickel-silicon alloys for protons and helium (He) ions are studied in the regime of medium and low energy ion scattering, i.e., for ion energies in the range from 500 eV to 200 keV. For protons, at velocities below the Bohr velocity the deduced SCS is proportional to the ion velocity for all investigated materials. In contrast, for He ions non-linear velocity scaling is observed in all investigated materials. Static calculations using density functional theory (DFT) available from literature accurately predict the SCS of Ni and Ni…
Nuclear-size correction to the one-loop self-energy in hydrogenlike ions
Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences（中国科学院精密测量科学与技术创新院）；University of Chinese Academy of Sciences（中国科学院大学）；Department of Physics, St. Petersburg State University（圣彼得堡国立大学物理系）
The multiphoton resonance transitions between ground hyperfine states are used for the time modulation of the electron capture decay of hydrogen like ions with the Gamow-Teller transition $1^+\to 0^+$. The proposed mechanism offers a time oscillating decay with the frequency up to 0.1 Hz. The experiment to observe the modulation is proposed for ions stored in a Penning trap. An attempt to understand the GSI anomaly with multiple photon transitions is made.
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…
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_…
