Atomic Photoionization Cross Sections Research Articles

Photodissociation and photoionization of molecules of astronomical interest

Context. Vacuum-ultraviolet (VUV) photons are important drivers of chemical processes in space. Thus, it is important to accurately characterize and constrain photorates in different radiation fields, via the photodissociation and photoionization cross sections of individual atoms and molecules. These have been available in the Leiden VUV photodissocation and photoionization cross section database. Aims. Experimental and theoretical advances in the past decade or so have allowed multiple new cross sections to be obtained, particularly photoionization cross sections of radicals. The database is hereby updated by including these more recent cross sections and is also expanded with several astronomically relevant species. Methods. The cross sections have been used to calculate photodissociation and photoionization rates in several different radiation fields as well as from cosmic-ray-induced VUV fluxes. The reduction of rates in shielded regions was calculated as a function of dust, molecular and atomic hydrogen, atomic carbon, and self-shielding column densities. The relative importance of these shielding types is molecule and atom dependent, as well as the assumed dust absorbance. All the data are publicly available from the Leiden VUV cross section database. Results. The Leiden VUV cross section database has been updated with 14 new astrophysically relevant molecular species and 16 updates to previous entries. The database update is accompanied by a brief review of the basic physical processes, particularly photoionization processes which have not been reviewed in the context of previous database updates.

Photoionization-cross-section measurement of the Rb85 5 P3/22 excited state using microwave cavity resonance spectroscopy

We present microwave cavity resonance spectroscopy as a technique to determine excited-state photoionization cross sections of laser-cooled atoms. We demonstrate this technique by measuring the photoionization cross section of the $5^{2}P_{3/2}({F}^{\ensuremath{'}}=4)$ excited state of $^{85}\mathrm{Rb}$ to continuum by creating an ultracold plasma inside a 5-GHz resonant microwave cavity. We find a photoionization cross section of $\ensuremath{\sim}5\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}22}\phantom{\rule{4pt}{0ex}}{\mathrm{m}}^{2}$ for photon excess energies of 50, 100, 200, and 500 K above the ionization threshold. The measurements yield a cross section which is approximately 2 to 3 times smaller than the value provided by existing theory for the $5p$ excited state of $^{85}\mathrm{Rb}$ and two earlier measurements performed with other techniques for similar excess energies.

Внутридоплеровские резонансы, обусловленные фотоионизацией атомов в тонких газовых ячейках

By analogy with the well-tested method of high-resolution spectroscopy in thin gas cells for the processes of optical pumping of atoms, this work shows the possibility of detecting narrow sub-Doppler optical resonances caused directly by straight photoionization of atoms (or molecules) in such cells. The structure of the established nontrivial resonances substantially depends on the probability of photoionization of atoms and dimensions of such a cell, the internal thickness of which is many times smaller than its diameter. Of particular interest is the broadening of the considered sub-Doppler resonances, which is determined directly by the photoionization cross section of atoms and the intensity of radiation causing ionization. Under certain conditions, such photoionization broadening can be measured experimentally with high accuracy, as a result of which it is possible to obtain new important information about ionization processes in atoms and molecules.

Sub-Doppler resonances caused by photoionization of atoms in thin gas cells

By analogy with the well-tested method of high-resolution spectroscopy in thin gas cells for the processes of optical pumping of atoms, this work shows the possibility of detecting narrow sub-Doppler optical resonances caused directly by straight photoionization of atoms (or molecules) in such cells. The structure of the established nontrivial resonances substantially depends on the probability of photoionization of atoms and dimensions of such a cell, the internal thickness of which is many times smaller than its diameter. Of particular interest is the broadening of the considered sub-Doppler resonances, which is determined directly by the photoionization cross section of atoms and the intensity of radiation causing ionization. Under certain conditions, such photoionization broadening can be measured experimentally with high accuracy, as a result of which it is possible to obtain new important information about ionization processes in atoms and molecules. Keywords: sub-Doppler resonances, photoionization of atoms, thin gas cell, transit-time relaxation of atoms.

Photoionization of nS and nD Rydberg atoms of Rb and Cs from the near-infrared to the ultraviolet spectral region

We present calculations of the photoionization (PI) cross sections of rubidium and cesium Rydberg atoms for light with wavelengths ranging from the infrared to the ultraviolet, using model potentials from Marinescu et al (1994 Phys. Rev. A 49 982). The origins of pronounced PI minima are identified by investigating the free-electron wavefunctions. These include broad PI minima in the nS to ϵP PI channels of both Rb and Cs, with free-electron energy ϵ, which are identified as Cooper minima. Much narrower PI minima in the nD to ϵF channels are due to shape resonances of the free-electron states. We describe possible experimental procedures for measuring the PI minima, and we discuss their implications in fundamental atomic physics as well as in practical applications. Measurements of PI cross sections of Rydberg atoms may serve as a sensitive probe for many-electron interactions of the Rydberg electron in the atomic core region.

Lyman and Balmer Continuum Spectra for Hydrogen Atoms in Strong White Dwarf Magnetic Fields

Abstract We report calculations of photoionization cross sections for hydrogen atoms in white-dwarf magnetic fields. The calculations were implemented using the adiabatic-basis-expansion method and the coupled-channel theory, which are valid for low and high magnetic fields, respectively. The magnetic fields span over a typical white-dwarf strength regime from 23.5 to 2350 MG. Lyman and Balmer continuum spectra for bound–free transitions in magnetic white-dwarf stars are presented with various field strengths. The current results are compared with those from the complex-rotation method. Excellent agreement is shown in the energy region away from Landau thresholds, but the pronounced discrepancies are found in the small vicinity below Landau thresholds. The agreement shown illustrates the reliability of these two theoretical approaches used, while the discrepancies should be attributed to the limitation of the complex-rotation method. The photoionization cross sections presented here should be applicable to the analyses of continuum spectra and their polarization properties observed in the atmospheres of hydrogen-dominated magnetic white dwarfs.

Carbon monoxide interacting with free-electron-laser pulses

We study the interaction of a heteronuclear diatomic molecule, carbon monoxide, with a free-electron laser (FEL) pulse. We compute the ion yields and the intermediate states by which the ion yields are populated. We do so using rate equations, computing all relevant molecular and atomic photo-ionisation cross-sections and Auger rates. We find that the charge distribution of the carbon and oxygen ion yields differ. By varying the photon energy, we demonstrate how to control higher-charged states being populated mostly by carbon or oxygen. Moreover, we identify the differences in the resulting ion yields and pathways populating these yields between a homonuclear molecule, molecular nitrogen, and a heteronuclear molecule, carbon monoxide, interacting with an FEL pulse. These two molecules have similar electronic structure. We also identify the proportion of each ion yield which accesses a two-site double-core-hole state and tailor pulse parameters to maximise this proportion.

Modification of the Endohedral Potential after Instant Ionization of an Inner Atom

We investigate here the variation of endohedral A@CN potential due to instant ionization of an inner atom A. Using a reasonable model to describe the fullerenes shell, we managed to calculate this variation that is a consequence of the monopole polarization of CN shell. We demonstrate that the phenomenological potentials that properly simulate the CN shell should belong to a family of potentials with a non-flat bottom, instead of very often used square well potential. As concrete example, we use the Lorentz-bubble model potential. By varying the shape of this potential, we describe the various degrees of the monopole polarization of the CN shell by positive electric charge at the center of the shell. We calculated the photoionization cross sections of He, Ar, and Xe atoms located at the center of C60 shell with and without taking into account accompanying this process monopole polarization of the fullerenes shell. Unexpectedly, we found that the monopole polarization do not affect the photoionization cross sections of these endohedral atoms, thus presenting a very seldom example of potential conspiracy.

Photoionization of superheavy elements

SynopsisCalculations of the photoionization cross sections for the superheavy atoms of atomic numbers 102, 112 and 118 have been performed using the relativistic-random-phase approximation (RRPA) which is based on the Dirac equation. The results show that relativistic effects cause anomalies in level ordering for some inner shells, and that interchannel coupling is of great importance.

Atomic photoionization cross sections beyond the electric dipole approximation.

A methodology is developed to compute photoionization cross sections beyond the electric dipole approximation from response theory, using Gaussian type orbitals and plane waves for the initial and final states, respectively. The methodology is applied to compute photoionization cross sections of atoms and ions from the first four rows of the periodic table. Analyzing the error due to the plane wave description of the photoelectron, we find kinetic energy and concomitant photon energy thresholds above which the plane wave approximation becomes applicable. The correction introduced by going beyond the electric dipole approximation increases with photon energy and depends on the spatial extension of the initial state. In general, the corrections are below 10% for most elements, at a photon energy reaching up to 12 keV.

2000 eV X-ray laser transparent mechanism of neon atom

X-ray transparency occurs during the interaction of X-ray free electron laser with matter. The study of the mechanism of X-ray transparency is of great value for understanding the interaction between X-ray free electron laser and matter. In this paper, the main ionization modes from neutral neon atom till bare nucleus at different flux densities are determined based on the 2000 eV photoionization cross sections and the Auger decay rates of various neon atoms (ions), calculated by the Flexible Atomic Code program. By establishing and solving the rate equations, the formulas of the proportions of various electronic configurations of neon in the main ionization mode are obtained. The proportions of electron configurations in the main ionization modes and the atomic average photoionization cross sections at flux densities of 2000 and 10000 -2fs-1 are calculated by using the formulas. The ratios of the number of hollow atoms to that of complete valence electrons at any time under different flux density laser irradiations are calculated. It is found that both the bare nuclei and the hollow atoms cause X-ray transparency, and a relatively high ratio of the number of hollow atoms to that of complete valence electrons can be achieved by choosing appropriate flux density and pulse duration.

Application of sampling theory in modelling of continuum processes: photoionization cross-sections of atoms

We describe a method for the calculation of photoionization cross-sections using square-integrable amplitudes obtained from the diagonalization of finite-basis set representations of the electronic Hamiltonian. Three examples are considered: a model example in which the final state is a free particle, the hydrogen atom and neutral atomic sodium. The method exploits the Whittaker–Shannon–Kotel’nikov sampling theorem, which is widely used in digital signal sampling and reconstruction. The approach reproduces known data with very good accuracy and converges to the exact solution with increase of the basis set size.

Behavior of relative state selective photoionization cross sections of RbBr molecules in the valence region

The photon energy dependence of relative photoionization cross sections in the valence ionization energy region of 5 to 45 eV for 4p and 4s orbitals of Rb and Br ions in RbBr vapors has been investigated. The behavior of state selective cross sections of molecular valence orbitals has been analyzed by comparing the observed 4p to 4s photoelectron intensity branching ratios with atomic state selective photoionization cross sections of Kr, taking into account the mixing between Br 4s(-1) and Rb 4p(-1) molecular states. Using atomic dipole matrix elements to calculate the photoionization intensity of alkali halides has been suggested.

Photoionization of atoms and molecules studied by the Crank-Nicolson method

Crank-Nicolson (C-N) Method combined with $ B $-spline basis set can be used in both time-dependent and time-independent calculations of the photoionization cross sections of atoms and molecules. For time-independent systems, it is found that C-N method in imaginary-time propagation (ITP) can converge directly to not only the ground state, but also excited and continuum states by controlling the time step size. The C-N method can also be directly applied in time-dependent calculations. Both time-dependent and time-independent calculations agree very well with previous results. This method can also be extended to two-electron systems directly.

Construction of complex STO-NG basis sets by the method of least squares and their applications

Electronic resonance state energies and photoionization cross sections of atoms and molecules are calculated with the complex basis function method by using mixture of appropriate complex basis functions representing one-electron continuum orbitals and the usual real basis functions for the remaining bound state orbitals. The choice of complex basis functions has long been a central difficulty in such calculations. To address this challenge, we constructed complex Slater-type orbital represented by N-term Gaussian-type orbitals (cSTO-NG) basis sets using the method of least squares. Three expansion schemes are tested: (1) expansion in complex Gaussian-type orbitals, (2) expansion in real Gaussian-type orbitals, and (3) expansion in even-tempered real Gaussian-type orbitals. By extending the Shavitt–Karplus integral transform expression to cSTO functions, we have established a mathematical foundation for these expansions. To demonstrate the efficacy of this approach, we have applied these basis sets to the calculation of the lowest Feshbach resonance of H2 and the photoionization cross section of the He atom including autoionization features due to doubly excited states. These calculations produce acceptably accurate results compared with past calculations and experimental data in all cases examined here.

Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra

A recently implemented asymmetric Lanczos algorithm for computing (complex) linear response functions within the coupled cluster singles (CCS), coupled cluster singles and iterative approximate doubles (CC2), and coupled cluster singles and doubles (CCSD) is coupled to a Stieltjes imaging technique in order to describe the photoionization cross section of atoms and molecules, in the spirit of a similar procedure recently proposed by Averbukh and co-workers within the Algebraic Diagrammatic Construction approach. Pilot results are reported for the atoms He, Ne, and Ar and for the molecules H2, H2O, NH3, HF, CO, and CO2.

Resonant photoemission spectroscopy of Cu(InGa)Se2 materials for solar cells

The electron structure of CuIn1 − x Ga x Se2 single crystals is determined via resonant photoemis-sion and the main regularities of its transformation upon varying concentration x from 0 to 1 are established. The dependence of the shape of valence band spectra on the photon energy is studied. Integral photoemission intensities are shown to be determined by atomic photoionization cross sections. Processes of the direct and two-step creation of photoelectrons accompanying photoemission and the participation of internal states in the spectra of electrons from valence bands are studied. Two-hole final states in photoemission are obtained upon threshold excitation of the Cu 2p level. The strong interaction of holes leads to the multiplet splitting of these states. Partial densities of the components’ states are determined using the energy dependence of atomic photoionization cross sections.

Confinement approach to pressure effects on the dipole and the generalized oscillator strength of atomic hydrogen

Initial calculations to explore the role of pressure on generalized oscillator strengths (GOSs) for the hydrogen atom are presented. Our work is based on models of quantum confinement where the hydrogen atom is assumed to be spatially confined in a spherical cavity bounded by a barrier potential of finite height. For a given confinement radius and barrier height the energy spectrum for all available bound states and a number of continuum states (pseudocontinuum) is obtained by solving the Schr\"odinger equation using a finite-differences method. In contrast with the free atom case, the GOS momentum-transfer distribution for the $1s\ensuremath{\rightarrow}nl$ transitions is enhanced in amplitude and width as pressure increases. A turnover of this behavior takes place at a critical pressure, indicating the approach to the limit of confining capacity for the system to hold the $nl$ state. As a consequence of this behavior, the corresponding dipole oscillator strength (DOS) values provide a useful way to characterize the critical pressures for the fading and ultimate bleaching of the spectroscopic emission lines. It is also found that the height of the barrier---simulating different confining media---also affects these properties. These findings may be equally applicable to the study of inelastic energy loss from swift bare ions incident on matter under high pressures, photoabsorption, and photoionization cross sections of caged atoms as well as on optical properties of hydrogenic impurities trapped in spherical quantum dots.

Conditions for extracting photoionization cross sections from laser-induced high-order-harmonic spectra

We show that photoionization cross sections of atoms can be accurately extracted from the high-order-harmonic spectra generated by intense infrared lasers only if the degree of ionization in the gas medium is small, implying that for this purpose the high-order-harmonic generation spectra should be taken at low gas pressure and at low laser intensity experimentally.

Uncertainty Analysis of Air Radiation for Lunar-Return Shock Layers

Uncertainty Analysis of Air Radiation for Lunar-Return Shock Layers