Theoretical antiproton and proton cross sections for ionization and excitation of hydrogen molecules as well as energy spectra of the ionized electrons were calculated in the impact-energy range from 8 to 4000 keV. The cross sections were computed with the close-coupling formulation of the semi-classical impact-parameter method. The target was described using a one-active electron model centered on the target and assuming a fixed internuclear distance during the collision process. The dependence of the ionization cross sections on the internuclear distance is examined. The present cross sections are compared with experimental and theoretical data from the literature. For impact energies E > 90 keV the obtained results for ionization by antiproton impact are comparable to the experimental data while they disagree for energies E < 80 keV.
The problem of antiproton scattering on the molecular Hydrogen is investigated by means of wave packet dynamics. The electronically potential energy surfaces of the antiproton H2 system are presented within this work. Excitation and dissociation probabilities of the molecular Hydrogen for collision energies in the ultra low energy regime below 10 eV are computed.
A time-dependent coupled-channel approach was used to calculate ionization, excitation, and energy-loss cross sections as well as energy spectra for antiproton and proton collisions with molecular hydrogen for impact energies 8 keV < E < 4000 keV.
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.
Nonrelativistic collision of proton and antiproton with hydrogen atom described by solving time-dependent Schrodinger equation numerically. Coulomb wave function discrete variable method (CWDVR) had been used to calculate electron wave function evolution, while projectile defined classically, moving along the straight line trajectories with constant velocity. The ionization amplitude calculated by projection of the wave function into continuum wave function of the hydrogen electron. The differential cross sections calculated depending on projectile impact energy, scattering angle and electron …
We studied nonrelativistic collision of antiproton with hydrogen atom by solving time-dependent Schrodinger equation numerically. Coulomb wave function discrete variable method (CWDVR) had been used to calculate electron wave function evolution, while projectile defined classically, moving along the straight line trajectories with constant velocity. The ionization amplitude calculated by projection of the wave function into continuum wave function of the hydrogen electron. The fully differential cross sections calculated depending on projectile impact energy, scattering angle and electron ejec…
We study the ionization process involving antiproton and hydrogen in the energy range between 0.1 keV to 500 keV, using single center close coupling approximation. We construct the scattering wave function using B-spline bases. The results obtained for ionization of atomic hydrogen are compared with other existing theoretical calculations as well as with the available experimental data. The present results are found to be encouraging. We also employed this method to study the ionization of ionized helium in the energy range between 1 and 500 keV. On comparision, the present results are found t…
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…
A new relativistic method based on the Dirac equation for calculating fully differential cross sections for ionization in ion-atom collisions is developed. The method is applied to ionization of the atomic hydrogen by antiproton impact, as a non-relativistic benchmark. The fully differential, as well as various doubly and singly differential cross sections for ionization are presented. The role of the interaction between the projectile and the target nucleus is discussed. Several discrepancies in available theoretical predictions are resolved. The relativistic effects are studied for ionizatio…
The main properties of the interaction of ultra low-energy antiprotons ($% E\le10^{-6}$ a.u.) with atomic hydrogen are established. They include the elastic and inelastic cross sections and Protonium (Pn) formation spectrum. The inverse Auger process ($Pn+e \to H+\bar{p}$) is taken into account in the framework of an unitary coupled-channels model. The annihilation cross-section is found to be several times smaller than the predictions made by the black sphere absorption models. A family of $\bar{p}H$ nearthreshold metastable states is predicited. The dependence of Protonium formation probabil…
Total cross sections for single ionization and excitation of molecular hydrogen by antiproton impact are presented over a wide range of impact energy from 1 keV to 6.5 MeV. A nonpertubative time-dependent close-coupling method is applied to fully treat the correlated dynamics of the electrons. Good agreement is obtained between the present calculations and experimental measurements of single-ionization cross sections at high energies, whereas some discrepancies with the experiment are found around the maximum. The importance of the molecular geometry and a full two-electron description is demo…
The three-body dynamics of the ionization of the atomic hydrogen by 30 keV antiproton impact has been investigated by calculation of fully differential cross sections (FDCS) using the classical trajectory Monte Carlo (CTMC) method. The results of the calculations are compared with the predictions of quantum mechanical descriptions: The semi-classical time-dependent close-coupling theory, the fully quantal, time-independent close-coupling theory, and the continuum-distorted-wave-eikonal-initial-state model. In the analysis particular emphasis was put on the role of the nucleus-nucleus (NN) inte…
Ionization and excitation cross sections as well as electron-energy spectra and stopping powers of the alkali metal atoms Li, Na, K, and Rb colliding with antiprotons were calculated using a time-dependent channel-coupling approach. An impact-energy range from 0.25 keV to 4000 keV was considered. The target atoms are treated as effective one-electron systems using a model potential. The results are compared with calculated cross sections for antiproton-hydrogen atom collisions.
Single-electron ionization and excitation cross sections as well as cross sections for excitation into the first excited p state of the alkali metal atoms Li(2s), Na(3s) and K(4s) colliding with antiprotons and protons were calculated using a time-dependent channel-coupling approach. For antiprotons an impact-energy range from 0.25 to 1000 keV and for protons from 2 to 1000 keV was considered. The target atoms are treated as effective one-electron systems using a model potential. The results are compared with theoretical and experimental data from literature and calculated cross sections for a…
The Anti-Matter Factory at CERN is gearing up, commissioning of the Extra Low ENergy Antiprotons (ELENA) ring is ongoing and the first anti-protons are foreseen to circulate in the decelerator very soon. The unprecedented flux of low energy antiprotons delivered by ELENA will open a new era for precision tests with antimatter including laser and microwave spectroscopy and tests of its gravitational behaviour. Here we propose a scheme to load the ultra cold anti-hydrogen atoms that will be produced by the GBAR experiment in an optical lattice tuned at the magic wavelength of the 1S-2S transitio…
The radiative ortho-para transition in the molecular hydrogen is studied. This highly forbidden transition is very sensitive to relativistic and subtle nonadiabatic effects. Our result for the transition rate in the ground vibrational level $Γ(J=1\to J=0) = 6.20(62)\cdot 10^{-14} \iyr$ is significantly lower in comparison to all the previous approximate calculations. Experimental detection of such a weak line by observation of, for example, the cold interstellar molecular hydrogen is at present unlikely.
We perform highly accurate calculations of the leading order QED correction to the ground electronic state of molecular hydrogen. Numerical results are obtained for a grid of the internuclear distances $R=0-10$ au with the relative precision of about $10^{-8}$. The major numerical uncertainty of previous QED results [K. Piszczatowski et al., JCTC $\textbf{5}$, 3039 (2009)] has been eliminated. Nevertheless, the discrepancy with measurements in HD at the level of 1.9 $σ$ persists.
Energy loss in collisions of charged projectiles with many-electron systems can be dealt with in time-dependent density functional theory by invoking Ehrenfest's theorem for the time evolution of expectation values of observables. We derive an exact expression for the evaluation of energy loss for systems described in a target reference frame, which is a functional of the electron density. Using an approximation scheme we then apply the expression to antiproton-atom collisions at intermediate and high energies within the framework of the basis generator method. The calculations are performed w…
We present analytical solutions of the Schrodinger equation for the one-dimensional hydrogen molecular ion. In particular, we present closed form expressions for the electronic energy curves of this system that correspond to the ground state and the first excited state. Our results agree with numerical solutions obtained before.
The stopping power of antiprotons in atomic and molecular hydrogen as well as helium was calculated in an impact-energy range from 1 keV to 6.4 MeV. In the case of H2 and He the targets were described with a single-active electron model centered on the target. The collision process was treated with the close-coupling formulation of the impact-parameter method. An extensive comparison of the present results with theoretical and experimental literature data was performed in order to evaluate which of the partly disagreeing theoretical and experimental data are most reliable. Furthermore, the siz…
We consider the spin-exchange in ultracold collisions of hydrogen ($H$) and antihydrogen ($\bar{H}$) atoms. The cross sections for transitions between various hyperfine states are calculated. We show that the process of spin exchange in $\bar{H}-H$ collisions is basically driven by the strong force between proton and antiproton, that spin-exchange cross-sections are proportional to the difference of singlet and triplet strong force S-wave scattering lengths, while the strong force effects are enhanced about $10^9$ times due to long range atomic forces. We show that any difference in hyperfine …
The full analytical solution of the Schrödinger equation for the hydrogen molecular ion $H_2^+$ (special case of the quantum tree-body problem with the Coulomb interaction) is obtained first. The solution shows that the total wave function is a two-term function in the sense that it is a linear combination of the two linear independent wave functions. The two-term character of the total wave function was visualized in calculations of the total electron density of $H_2^+$ at different internuclear separations.
We recalculate the leading relativistic corrections for the ground electronic state of the hydrogen molecule using variational method with explicitly correlated functions which satisfy the interelectronic cusp condition. The new computational approach allowed for the control of the numerical precision which reached about 8 significant digits. More importantly, the updated theoretical energies became discrepant with the known experimental values and we conclude that the yet unknown relativistic recoil corrections might be larger than previously anticipated.
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.
We describe methods for the production of spin-polarized H and D atoms from the IR-excitation and photodissociation of molecular beams of HBr, HI, and ${\rm NH_{3}}$ isotopes, including optical excitation schemes with partial hyperfine resolution. We discuss the extent to which the production rates may approach the IR-laser production rates of ${\rm 10^{21}\, photons\, s^{-1}}$, and how the production rates of conventional methods of ${\sim}{\rm 10^{17} \, s^{-1}}$ may be surpassed significantly.
We calculate the rate of the spontaneous magnetic dipole radiation transitions from ortho- to para-states of the hydrogen molecule at the room temperature with the radiation wavelengths about 0.01 - 0.1 cm. Exponentially small differences between the rotational energies and heat capacities of parahydrogen and orthohydrogen molecules and also diatomic molecules consisting of different hydrogen atoms for high temperatures are derived.
Using a complex model potential, we have calculated the total, integrated elastic, momentum transfer, absorption, and differential cross sections for positrons scattered from molecular hydrogen. The widely available software package GAUSSIAN is used to generate the radial electronic charge density of the molecule which is used to produce the interaction potentials. The quasifree absorption potential, previously developed and used for positron-atom scattering, is extended to positron scattering from molecular targets. It is shown that this model potential approach produces accurate results even…
The multiply differential cross section of the ionization of hydrogen molecular ion by fast electron impact is calculated by a direct approach, which involves the reduction of the initial 6D Schrödinger equation to a 3D evolution problem followed by the modeling of the wave packet dynamics. This approach avoids the use of stationary Coulomb two-centre functions of the continuous spectrum of the ejected electron which demands cumbersome calculations. The results obtained, after verification of the procedure in the case atomic hydrogen, reveal interesting mechanisms in the case of small scatteri…
Theoretical investigations of the hyperfine structure of the hydrogen molecular ion (one electron and two protons) are discussed. The nuclear spin-rotation interaction has been found to be of the same sign as in the hydrogen molecule and the hyperfine transition frequencies can be accurately predicted. With measurements of the hyperfine structure of the deuterium molecular ion (or of HD+) it should be possible to obtain a value of the deuteron quadrupole moment that could be compared with the values obtained from the deuterium molecule and from nuclear theory.
In the framework of a quasi-molecular approach, the formation of hydrogen atom in the pre-recombination period of evolution of the universe is analysed quantitatively. Calculations in an adiabatic multi-level representation enable estimates of probabilities of radiative transitions. The quasi-molecular mechanism of recombination allows the formation of hydrogen molecular ion, $H_2^+$, in its ground state. The probability of this process is comparable with the probability of the creation of atomic hydrogen. The participation of a second proton in the recombination increases the binding energy o…
In a recent publication [arXiv:2010.14579], we introduced a new type of atomic magnetometer, which relies on hydrohalide photo-dissociation to create high-density spin-polarized hydrogen. Here, we extend our previous work and present a detailed theoretical analysis of the magnetometer signal and its dependence on time. We also derive the sensitivity for a spin-projection noise limited magnetometer, which can be applied to an arbitrary magnetic field waveform.
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 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 Dirac equation for H$_2^+$ is solved numerically using an iterative method proposed by Kutzelnigg [Z. Phys. 11, 15 (1989]. The four-component wavefunction is expanded in a newly introduced kinetically balanced exponential basis set. The ground-state relativistic energy is obtained with an accuracy of $10^{-20}$, which represents an improvement by several orders of magnitude, and is shown to be in good agreement with results obtained from perturbation theory.Highly accurate relativistic wavefunctions are obtained, which is a first step towards nonperturbative calculations of the one-loop se…
The differential and total cross sections for the scattering of muonic, pionic, kaonic and antiprotonic hydrogen in excited states from atomic hydrogen have been calculated for the purpose of atomic cascade calculations. The scattering problem is treated in a fully quantum mechanical framework which takes the energy shifts and, in the case of the hadronic atoms, the widths of the ns states into account. The validity of semiclassical approximations is critically examined.
Molecular hydrogen ions are of metrological relevance due to the possibility of precise theoretical evaluation of their spectrum and of external-field-induced shifts. We report the results of the calculations of the rate of laser-induced electric quadrupole transitions between a large set of ro-vibrational states of ${\rm H_2^+}$. The hyperfine and Zeeman structure of the E2 transition spectrum and the effects of the laser polarization are treated in detail. We also present the nuclear spin-electron spin coupling constants, computed with a precision 10 times higher than previously.
The high spectral resolution R about 45,000 provided by IGRINS (Immersion Grating INfrared Spectrometer) at MacDonald Observatory and R 100,000 achieved by CRIRES (CRyogenic high-resolution InfraRed Echelle Spectrograph) at VLT (Very Large Telescope) challenges the present knowledge of infrared spectra. aims We aim to predict the full infrared spectrum of molecular hydrogen at a comparable accuracy. methods We take advantage of the recent theoretical ab initio studies on molecular hydrogen to compute both the electric quadrupole and magnetic dipole transitions taking place within the ground el…
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…
In this paper a 4-component Dirac theory of ionization of hydrogen molecular ion in a super-intense laser field is developed. Simple analytic expressions for the spin specific as well as the total ionization currents emitted from the ground state of the ion are derived. The results are given for all polarization and finite propagation vectors of the field. They apply for inner-shell ionization of analogous heavier molecular ions as well. The presence of molecular two-slit interference effect, first found in the non-relativistic case, and the spin-flip ionization current, and an asymmetry of th…
The nuclear spin--rotation interaction in the hyperfine structure of the hydrogen molecular ion is investigated. The interaction constants are determined and are found to differ in sign and magnitude compared to another theory, but they are in agreement with some values derived from experiment.
A theoretical study of the intense-field single ionization of molecular hydrogen or deuterium oriented either parallel or perpendicular to a linear polarized laser pulse (400 nm) is performed for different internuclear separations and pulse lengths in an intensity range of $(2-13)\times10^{13} $W cm$^{-2}$. The investigation is based on a non-perturbative treatment that solves the full time-dependent Schrödinger equation of both correlated electrons within the fixed-nuclei and the dipole approximation. The results for various internuclear separations are used to obtain the ionization yields of…
In our recent papers (Kereslidze et all 2019a, 2021) a non-standard quasi-molecular mechanism was suggested and applied to treat the cosmological recombination. It was assumed that in the pre-recombination stage of evolution of the Universe an electron combined with two neighbouring protons and created the hydrogen molecular ion, $H_2^+$ in highly excited states, which then descended into the lower-lying states or dissociated. In this work, we elaborate the scheme of calculation for free-bound radiative transitions into attractive states of $H_2^+$ as functions of redshift $z$. Together with t…
We demonstrate that the formation of negative hydrogen ions (H-) occurs in a wide class of atomic and molecular collisions. In our experiments, H- emission from hydroxyl cations and acetone molecules was observed in keV-energy collisions. We show that hydride (H-) anions are formed via direct collisional fragmentation of molecules, followed by electron grabbing by fast hydrogen fragments. Such general mechanism in hydrogen-containing molecules may significantly influence reaction networks in planetary atmospheres and astrophysical media and new reaction pathways may have to be added in radioly…
