1 Introduction.- 1. History.- 2. Scope of Present Book and Review of Past Books.- 3. Name-Calling.- 4. Areas Related to Electron Spectroscopy Not to be Discussed in Detail.- 4.1. Electron-Impact Spectroscopy.- 4.2. Photoemission.- 4.3. Penning Ionization Spectroscopy.- 4.4. Ion Neutralization Spectroscopy.- 5. Fields Related to Electron Spectroscopy.- 2 Instrumentation and Experimental Procedures.- 1. Source Volume.- 1.1. Excitation Devices.- 1.1.1. Electron Gun.- 1.1.2. X-Ray Tube.- 1.1.3. Synchrotron Radiation.- 1.1.4. Vacuum-UV Sources.- 1.2. Target Sample.- 1.2.1. Gases.- 1.2.2. Solids.- 1.2.3. Condensed Vapors, Liquids, and Targets at Other Than Room Temperature.- 1.3. Chamber for Angular Distribution Studies.- 1.4. Preacceleration and Deceleration.- 2. Analyzer.- 2.1. Cancellation of Magnetic Fields.- 2.1.1. Helmholtz Coils.- 2.1.2. Magnetic Shielding.- 2.2. Types of Analyzers.- 2.2.1. Retarding Grid.- 2.2.2. Dispersion.- 3. Detector Systems and Data Analysis.- 3.1. Single-Channel Detector.- 3.2. Position-Sensitive Detector.- 3.3. Scanning the Spectrum.- 3.4. Data Analysis.- 4. New Developments.- 5. Review of Commercial Instruments.- 5.1. AEI.- 5.2. Du Pont.- 5.3. Hewlett-Packard.- 5.4. McPherson.- 5.5. Perkin-Elmer.- 5.6. Physical Electronics.- 5.7. McCrone-RCI.- 5.8. Vacuum Generators, Inc..- 5.9. Varian.- 5.10. Others.- 3 Fundamental Concepts.- 1. Photoelectric Effect.- 2. Binding Energy.- 3. Final States and the Sudden Approximation.- 3.1. Spin-Orbit Splitting.- 3.2. Multiplet Splitting.- 3.3. Jahn-Teller Splitting.- 3.4. Electron Shakeoff and Shakeup.- 3.5. Configuration Interaction.- 3.6. Koopmans' Theorem and the Sudden Approximation.- 3.7. Vibrational and Rotational Final States.- 4. Atomic Wave Functions.- 5. Molecular Orbital Theory.- 5.1. Theoretical Models.- 5.1.1. Ab Initio Calculations.- 5.1.2. Semiempirical Calculations.- 5.2. Basis Set Extension and MO Mixing.- 5.3. Atomic and Molecular Orbital Nomenclature.- 5.3.1. Atoms.- 5.3.2. Molecules.- 4 Photoelectron Spectroscopy of the Outer Shells.- 1. Introduction.- 2. Energy Level Scheme.- 2.1. Binding Energy.- 2.2. Final States.- 2.2.1. Spin-Orbit Splitting.- 2.2.2. Multiplet Splitting due to Spin Coupling.- 2.2.3. Jahn-Teller Effect.- 2.2.4. Electron Shakeoff and Shakeup.- 2.2.5. Configuration Interaction.- 2.2.6. Resonance Absorption.- 2.2.7. Collision Peaks.- 3. Identification of the Orbital.- 3.1. Ionization Potentials.- 3.1.1. Characteristic Ionization Bands.- 3.1.2. Effects of Substituents.- 3.1.3. Sum Rule.- 3.1.4. The Perfluoro Effect.- 3.1.5. Dependence on Steric Effects.- 3.2. Identification of Orbitals by Vibrational Structure.- 3.3. Identification of Molecular Orbitals from Intensities of Ionization Bands.- 3.4. Identification of Molecular Orbitals by Angular Distribution.- 4. Comparison of PESOS with Other Experimental Data.- 4.1. Optical Spectroscopy.- 4.2. Mass Spectroscopy.- 5. Survey of the Literature on PESOS.- 5.1. Atoms.- 5.2. Diatomic Molecules.- 5.2.1. H2.- 5.2.2. N2 and CO.- 5.2.3. O2 and NO.- 5.2.4. Diatomic Molecules Containing Halogen.- 5.3. Triatomic Molecules.- 5.3.1. Linear Triatomic Molecules.- 5.3.2. Bent Triatomic Molecules.- 5.4. Organic Molecules.- 5.4.1. Methane, Alkanes, and Tetrahedral Symmetry.- 5.4.2. Unsaturated Aliphatics.- 5.4.3. Ring Compounds.- 5.4.4. Multiring Compounds.- 5.4.5. Organic Halides.- 5.4.6. Miscellaneous Organic Compounds Containing Oxygen, Nitrogen, Sulfur, and Phosphorus.- 5.5. Organometallics and Miscellaneous Inorganic Polyatomic Molecules.- 5.6. Ions, Transient Species, and Other Special Studies in PESOS.- 6. Studies on Solids.- 7. Analytical Applications of PESOS.- 5 Photoelectron Spectroscopy of the Inner Shells.- 1. Atomic Structure.- 2. Theoretical Basis of Chemical Shifts of Core Electrons.- 2.1. Valence Shell Potential Model.- 2.2. Effect of Neighboring Atoms.- 2.3. Calculation of Net Charge from Electronegativity.- 2.4. Calculation of Net Charge from Semiempirical MO.- 2.5. Use of Ab Initio Calculations for Chemical Shifts.- 2.6. Correlation of Chemical Shift with Thermochemical Data.- 3. Summary of Data on Chemical Shifts as a Function of the Periodic Table.- 3.1. Carbon.- 3.2. Nitrogen and Phosphorus.- 3.3. Sulfur and Oxygen.- 3.4. Group IIIA, IVA, VA, and VIA Elements.- 3.4.1. Group IIIA: B, Al, Ga, In, and Tl.- 3.4.2. Group IVA: C, Si, Ge, Sn, and Pb.- 3.4.3. Group VA: N, P, As, Sb, and Bi.- 3.4.4. Group VIA: O, S, Se, and Te.- 3.5. Halides and Rare Gases.- 3.6. Alkali Metals and Alkaline Earths.- 3.7. Transition Metals.- 3.7.1. First Transition Metal Series: Sc, Ti, V, Cr, Mn, Fe, Co, Ni.- 3.7.2. Second Transition Metal Series: Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd.- 3.7.3. Third Transition Metal Series: Hf, Ta, W, Re, Os, Ir, Pt.- 3.8. Groups IB and IIB: Cu, Ag, Au, Zn, Cd, Hg.- 3.9. Rare Earths and Actinides.- 4. Special Topics on Shifts in Core Binding Energies.- 4.1. Experimental and Interpretive Problems in PESIS.- 4.1.1. Comparative Problems in the Gas and Solid Phases.- 4.1.2. Charging.- 4.1.3. Definition of Binding Energy for Insulators.- 4.1.4. Binding Energy of Surface Atoms.- 4.1.5. Radiation Effects.- 4.1.6. Linewidths.- 4.2. Inorganic Compounds.- 4.2.1. Multiple Chemical Environment.- 4.2.2. Coordination Complexes.- 4.3. Organic Compounds.- 4.3.1. Resonance.- 4.3.2. Substituent Effects.- 4.3.3. Group Analysis.- 4.3.4. Specific Studies on Organic Molecules.- 4.4. Comparison of Core Electron Binding Energy Shifts with Other Physical Quantities.- 4.4.1. Mossbauer Isomer Shift.- 4.4.2. NMR.- 4.4.3. Other Physical Data.- 5. Other Applications of PESIS.- 5.1. Multicomponent Structure.- 5.1.1. Multiplet or Exchange Splitting.- 5.1.2. Electron Shakeoff and Shakeup.- 5.1.3. Configuration Interaction.- 5.1.4. Characteristic Energy Losses.- 5.1.5. Determining the Nature of Multicomponent Structure.- 5.2. PESIS for Surface Studies.- 5.3. Angular Studies with PESIS.- 6. Use of PESIS for Applied Research.- 6.1. PESIS as an Analytical Tool.- 6.2. Biological Systems.- 6.3. Geology.- 6.4. Environmental Studies.- 6.5. Surface Studies.- 6.6. Polymers and Alloys.- 6.7. Radiation Studies.- 6.8. Industrial Uses.- 6 Auger Electron Spectroscopy.- 1. Theory of the Auger Process.- 2. Comparison of the Auger Phenomenon with the Photoelectric Effect and X-Ray Emission.- 3. Use of Auger Spectroscopy for Gases.- 3.1. Atoms.- 3.2. Molecules.- 3.3. Study of Ionization Phenomena by Auger Spectroscopy.- 3.4. Autoionization.- 3.5. Auger Spectroscopy for Use in Gas Analysis.- 4. Use of Auger Spectroscopy in the Study of Solids.- 4.1. Special Problems Encountered on Using AES with Solids.- 4.1.1. Variables Concerned with Production of Auger Electrons.- 4.1.2. High-Energy Satellite Lines.- 4.1.3. Characteristic Energy Losses.- 4.1.4. Charging in Nonconducting Samples.- 4.2. High-Resolution Auger Spectroscopy with Solids.- 4.3. General Analytical Use of Auger Spectroscopy.- 4.4. Use of Auger Spectroscopy in the Study of Surfaces.- 4.4.1. General Considerations.- 4.4.2. Literature Survey of Surface Applications.- 4.5. Other Methods for Surface Analysis.- 4.5.1. Comparison of PESIS and Auger Spectroscopy for Surface Studies.- 4.5.2. Methods of Surface Analysis Other than AES and PESIS.- Appendixes.- 1. Atomic Binding Energies for Each Subshell for Elements Z = 1-106.- 3. Compilation of Data on Shifts in Core Binding Energies.- 4. Acronyms and Definitions of Special Interest in Electron Spectroscopy.- References.

Photoelectron and Auger Spectroscopy

The study of open quantum systems – microscopic systems exhibiting quantum coherence that are coupled to their environment – has become increasingly important in the past years, as the ability to control quantum coherence on a single particle level has been developed in a wide variety of physical systems. In quantum optics, the study of open systems goes well beyond understanding the breakdown of quantum coherence. There, the coupling to the environment is sufficiently well understood that it can be manipulated to drive the system into desired quantum states, or to project the system onto known states via feedback in quantum measurements. Many mathematical frameworks have been developed to describe such systems, which for atomic, molecular, and optical (AMO) systems generally provide a very accurate description of the open quantum system on a microscopic level. In recent years, AMO systems including cold atomic and molecular gases and trapped ions have been applied heavily to the study of many-body physic...

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Quantum trajectories and open many-body quantum systems

One of the most significant developments in computational atomic and molecular physics in recent years has been the introduction of B-spline basis sets in calculations of atomic and molecular structure and dynamics. B-splines were introduced in applied mathematics more than 50 years ago, but it has been in the 1990s, with the advent of powerful computers, that the number of applications has grown exponentially. In this review we present the main properties of B-splines and discuss why they are useful to solve different problems in atomic and molecular physics. We provide an extensive reference list of theoretical works that have made use of B-spline basis sets up to 2000. Among these, we have focused on those applications that have led to the discovery of new interesting phenomena and pointed out the reasons behind the success of the approach.

https://iopscience.iop.org/article/10.1088/0034-4885/64/12/205/pdf

Applications of B-splines in atomic and molecular physics

We describe the latest release of AtomDB, version 2.0.2, a database of atomic data and a plasma modeling code with a focus on X-ray astronomy. This release includes several major updates to the fundamental atomic structure and process data held within AtomDB, incorporating new ionization balance data, state-selective recombination data, and updated collisional excitation data for many ions, including the iron L-shell ions from Fe+16 to Fe+23 and all of the hydrogen- and helium-like sequences. We also describe some of the effects that these changes have on calculated emission and diagnostic line ratios, such as changes in the temperature implied by the He-like G-ratios of up to a factor of two.

https://iopscience.iop.org/article/10.1088/0004-637X/756/2/128/pdf

Updated Atomic Data and Calculations for X-Ray Spectroscopy

We describe H ULLAC , an integrated code for calculating atomic structure and cross sections for collisional and radiative atomic processes. This code evolved and has been used over the years, but so far, there was no coherent, comprehensive, and in-depth presentation of it. It is based on relativistic quantum mechanical calculations including configuration interaction. The collisional cross sections are calculated in the distorted wave approximation. The theory and code are presented, emphasizing the various novel methods that has been developed to obtain accurate results very efficiently. In particular we describe the parametric potential method used for both bound and free orbitals, the factorization–interpolation method applied in the derivation of collisional rates, the phase amplitude approach for calculating the continuum orbitals and the N JGRAF graphical method used in the calculation of the angular momentum part of the matrix elements. Special effort has been made to insure the simplicity of use, which is demonstrated in an example.

HULLAC, an integrated computer package for atomic processes in plasmas

Electron-impact ionization cross sections for all atomic ions in the W isonuclear sequence are calculated using a variety of theoretical methods. For the direct ionization process, a semirelativistic configuration-average distorted-wave method is used for low to moderately charged ions, while a fully relativistic subconfiguration-average distorted-wave method is used for highly charged ions. For the indirect ionization process of excitation autoionization, a semirelativistic configuration-average distorted-wave method is used for the bulk of the transitions, but a semirelativistic level-resolved distorted-wave method is used for selective strong transitions that may straddle the ionization threshold. For moderately charged ions it is important to include radiation damping of the excitation-autoionization process through explicit calculation of autoionization branching ratios. Checks are made on the theoretical predictions by comparison with available crossed-beams experimental measurements, which only exist for low stages of ionization. The ionization cross sections for the entire W isonuclear sequence are converted to temperature-dependent rate coefficients and put in a collisional-radiative format that should prove useful in modeling laboratory plasmas that contain W impurities.

Electron-impact ionization of atomic ions in the B isonuclear sequence

A nonperturbative close-coupling technique is used to calculate differential cross sections for the electron-impact ionization of H2 at an energy of 35.4 eV. Our approach allows cross sections for any orientation of the molecule with respect to the incident electron beam to be analyzed. New features in the resulting cross sections are found compared with the case where the molecular orientation is averaged, and also with cross sections for He at equivalent electron kinematics. When averaged over all possible molecular orientations, good agreement is found with recent experimental results. DOI: 10.1103/PhysRevLett.101.233201 PACS numbers: 34.80.Dp Studies of the electron-impact ionization of small atoms and molecules continues to be the source of new discoveries as to the role of electron correlation in the break-up process, leading to new ways ofinvestigating the electronic structure of the target. Measures of cross sections which are differential in both the energies and angles of the outgoing electrons [commonly known as triple differential cross sections (TDCS)] provide the most detailed information about the interaction between the outgoing electrons. For simple atoms, good agreement now exists, for the most part, between experiment and several theoretical approaches for differential cross sections for the electronimpact ionization of H [1–4] and He [5–7]. For molecules, the problem is considerably more complex. The nonspherical nature of the target, along with the extra vibrational and rotational degrees offreedom inherent in even a simple diatomic molecule, make the theoretical description much more challenging. Consequently, most theoretical approaches to date have focused on ionization by high incident energy electrons where plane-wave impulse approximations may be employed, and where severe approximations, such as ignoring exchange effects [8], may be used. Another recent theoretical technique [9–11] which uses the three-body distorted-wave (3DW) approach (where distorted-waves are used to describe all incident and outgoing electrons) previously successfully used for atoms, also makes an orientation-average approximation, in which the molecular wave function used is averaged over all molecular orientations. This approach finds remarkably good agreement with experiment for most ge

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Differential cross sections for the ionization of oriented H2 molecules by electron impact.

Absolute rates and cross sections for dielectronic recombination and ionization of Na-like Fe15+ (1s22s22p63s) ions were measured at electron impact energies between 0 and 1030 eV using the Heidelberg heavy ion storage ring TSR with the cooling device as an electron target. In the region where excitation-autoionization and related resonant processes are relevant, variations of the ionization cross sections below 0.5% were observed with an energy resolution of 4 to 5 eV FWHM. The theoretical calculations are in good overall agreement with the measured cross sections but do not reproduce all the details of the rich resonance structures revealed by our experiment. In the lower energy range we made use of the magnetically expanded electron beam with a transverse temperature corresponding to only kT⊥ = (15 ± 3) meV. This resulted in an excellent energy resolution in the measurements of dielectronic recombination associated with 3s → 3p, 3d, 4l core excitations. Here, theory and experiment are in very good agreement.

Electron impact ionization and dielectronic recombination of sodium-like iron ions

Preface Contributors Introduction Part I. Atomic Structure: 1. Development of atomic many-body theory Ingvar Lindgren 2. Relativistic MBPT for highly charged ions W. R. Johnson 3. Parity nonconservation in atoms S. A. Blundell, W. R. Johnson, and J. Sapirstein Part II. Photoionization of Atoms: 4. Single photoionization processes J. J. Boyle, and M. D. Kutzner 5. Photoionization dominated by double excitation T. N. Chang 6. Direct double photoionization in atoms Z. W. Liu 7. Photoelectron angular distributions Steven T. Manson Part III. A. Atomic Scattering - General Considerations: 8. The many-body approach to electron-atom collisions M. Ya Amusia 9. Theoretical aspects of electron impact ionization P. L. Altick Part III. B. Atomic Scattering - Low-Order Applications: 10. Perturbation series methods D. H. Madison 11. Target dependence of the triply differential cross section Cheng Pan and Anthony F. Starace 12. Overview of Thomas processes for fast mass transfer J. H. McGuire, Jack C. Straton and T. Ishihara Part III. C. Atomic Scattering - All-Order Applications: 13. R-matrix Theory: Some Recent Applications Philip G. Burke: 14. Electron scattering: application of Dirac R-matrix theory Wasantha Wijesundera, Ian Grant and Patrick Norrington 15. Close coupling and distorted-wave theory D. C. Griffin and M. S. Pindzola Appendix: Units and notation References Index.

Many-Body Atomic Physics

Calculations are presented for the double photoionization (with excitation) and triple photoionization of the Li atom. The motion of all three electrons is treated equally by solving the time-dependent Schrodinger equation in nine dimensions. A radial lattice is used to represent three of the nine dimensions, while a coupled channel expansion is used to represent the other six dimensions. Probabilities for photoionization are obtained by t !1 projection onto fully antisymmetric spatial and spin functions. Double photoionization cross sections for lithium leaving the ion in the 1s, 2s ,a nd 2p states are presented. Good agreement is found with the measurements of Huang et al. (Phys. Rev. A 59, 3397 (1999)) for the total double photoionization cross section and with the measurements of Wehlitz et al. (Phys. Rev. Lett. 81, 1813 (1998)) for the triple photoionization cross section. DOI: 10.1103/PhysRevLett.93.053201 PACS numbers: 34.50.Fa, 32.80.Fb The last decade has seen the development of several nonperturbative theoretical methods that have success- fully treated two continuum electrons moving in the field of a charged core, that is, Coulomb three-body breakup. The converged close coupling (1), the hyperspherical close coupling (2), the R matrix with pseudostates (3), the time-dependent close coupling (4), and the exterior complex scaling (5) methods have all obtained total cross sections for the electron-impact ionization of hydrogen that are in excellent agreement with the crossed-beams experiment of Shah et al. (6). To date these nonperturba- tive methods (7-9) have also successfully calculated the wide range of energy and angle differential cross sections found in the electron induced breakup of the hydrogen atom. In addition, the converged close-coupling (10), the hyperspherical close-coupling (11), and the time- dependent close-coupling (12) methods have all obtained energy and angle differential cross sections for the double photoionization of helium that are in excellent agreement with the recent synchrotron experiment of Brauning et al. (13). In this Letter we develop a nonperturbative theoretical method to study the double photoionization (with excita- tion) and triple photoionization of Li. There have been several theoretical studies of these multiple ionization processes in Li. The first such calculation by van der Hart and Greene (14) investigated the double photoionization and triple photoionization of Li in the high-energy limit. Ratios of double-to-single ionization were in good agreement with the experimental measure- ments of Wehlitz et al. (15). The contribution of doubly excited states to the double photoionization cross section was found to be significant (over 40%) demonstrating that one must go beyond a ''frozen-core'' model of double photoionization of Li to obtain accurate results. Pattard and Burgdorfer (16) used a half-collision model to study the triple ionization and related cross section ratios. Good agreement was found with the triple photoionization cross section measurements of Wehlitz et al. (15). In contrast to these previous theoretical approaches, we treat all three electrons of Li equally by propagating in time a nine-dimensional wave function according to the Schrodinger equation, with the three radial dimensions represented on a numerical lattice and the six angular dimensions represented by a coupled channels expansion. Double photoionization with excitation, and triple photo- ionization probabilities are obtained by t !1 projection onto fully antisymmetric spatial and spin functions, with care as to orthogonality of different representations. We compare our results with the measurements of Huang et al. (17) for double photoionization, and with the recent synchrotron experiments of Wehlitz et al. (15) for triple photoionization. Unless otherwise stated, we use atomic units.

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Michael S. Pindzola

Papers

Electron-impact ionization of atomic ions in the B isonuclear sequence

Differential cross sections for the ionization of oriented H2 molecules by electron impact.

Electron impact ionization and dielectronic recombination of sodium-like iron ions

Many-Body Atomic Physics

Lattice Calculations of the Photoionization of Li