Computation of Atomic Processes: A Handbook for the ATOM Programs

✍ Scribed by M.Y Amusia, L.V Chernysheva

• Publisher: CRC Press
• Year: 1997
• Tongue: English
• Leaves: 268
• Edition: 1
• Category: Library

✦ Synopsis

This text and software package contains many of the formulae needed for researchers to compute atomic processes, including photoionization, Auger and radiative decay, elastic scattering and ionization. The calculations are set within the Hartree-Fock approximation and its generalization to the random phase approximation with exchange. The results of calculations can be used to solve a wide range of physical problems, from atomic strucutre to cross sections of collision processes.
The text explains how to use the ATOM programs, the software for which is written in FORTRAN and may be used on VAX or UNIX-based machines. The programs each consider a different range of variables. The organization of the text and software is designed to help the user calculate what they need to as easily as possible.
It is a unique compendium of information for those researching atomic properties and processes, in particular for those working in computational physics. It will be useful to those working in atomic and molecular physics, astrophysics, radiation physics, plasma physics, and solid state physics to obtain accurate information about atomic structure.

✦ Table of Contents

Front Matter
Computation of Atomic Processes: A Handbook for the ATOM Programs
Contents
Preface
Chapter 1: Overview
1.1 Some Qualitative Remarks
1.2 Quantum Mechanical Description of an Atom
1.3 Hartree-Fock Approximation
1.4 Residual Interaction
1.5 Diagrammatic Descriptions
1.6 Including the Residual Interaction
1.7 Random-phase Approximation with Exchange
1.8 Rearrangement Technique
1.9 The ATOM Package
Chapter 2: Essential Physics of the ATOM System
2.1 Ground-state Atomic Wavefunctions in the Hartree-Fock Approxima- tion
2.2 Hartree-Fock-Dirac Approximation
2.3 Calculation of Excited-state Hartree-Fock Wavefunctions
2.4 Coefficients for the Equation
2.5 Photoionization Cross-sections and Oscillator Strengths
2.6 Atomic Generalized Oscillator Strengths in the Hartree-Fock Approximation and RPAE
2.7 The Cross-section of Electron-impact Excitation and Ionization in the Hartree-Fock Approximation and RPAE
2.8 Near-threshold Ionization with Account of Post-collision Interaction
2.9 Self-energy Part of the One-particle Green Function
2.10 Atomic Level Widths in RPAE
2.11 Electron-induced Triplet Excitations in the First and Second Order of the Distorted-wave Approximation
2.12 Bremsstrahlung Spectrum
2.13 Photoabsorption and Single-electron Ionization taking Account of the Photoelectron’s Self-energy Part
2.14 Negative Muon Capture
Chapter 3: Mathematical Description of Atomic Properties
Chapter 4: Radial Self-consistent Hartree-Fock Equations
4.1 Theoretical Approach
4.2 Calculation Technique
4.2.1 General
4.2.2 Calculation of Yk and Xk
4.2.3 The numerical procedure for the differential equation
4.2.4 The correction of the energy eigenvalue
4.2.5 Total energy of the atom in the Hartree-Fock approximation
4.2.6 Spin-polarized technique
Chapter 5: Radial Self-consistent Hartree-Fock-Dirac Equations
5.1 Theoretical Approach
5.2 Computation Technique
5.2.1 General
5.2.2 Change of variables
5.2.3 The functions Pi (p) and Qi (p)
5.2.4 The numerical procedure for the differential equation
5.3 The Correction of the Energy Eigenvalue
Chapter 6: Radial Hartree-Fock Equation for the Frozen Core
6.1 Theoretical Approach
6.2 Calculation Technique
6.2.1 General
6.2.2 The numerical procedure for the continuum states
6.2.3 The enhancement of the procedure convergence of the exchange term calculation
6.2.4 The off-diagonal parameters
6.2.5 The normalization and phase shift of the radial wavefunction in the continuum
6.2.6 The radial Hartree equation for a ‘meson’ and a positron in the field of the frozen core
Chapter 7: The Choice of Wavefunctions
Chapter 8: The Coefficients in the Hartree-Fock Equation
8.1 Theoretical Approach
8.2 Technique of Solution
Chapter 9: Photoionization, Oscillator Strengths and Polarizability
9.1 Theoretical Approach
9.2 Calculation Technique
9.2.1 Dipole matrix elements in the Hartree-Fock approximation
9.2.2 Coulomb matrix elements
9.2.3 RPAE equation for the dipole matrix elements
9.2.4 The RPAE equation reduced to a set of algebraic equations
9.2.5 Solution of the RPAE equation
9.2.6 Solution of the RPAE equation: discrete states
9.2.7 Solution of the RPAE equation: continuum states
9.2.8 Dipole dynamic polarizability
9.2.9 Angular distribution of photoelectrons
9.2.10 Photoionization of atoms with semiclosed shells
Chapter 10: Generalized Oscillator Strengths
10.1 Theoretical Approach
10.2 Calculation Technique
Chapter 11: Electron-impact Ionization
11.1 Theoretical Approach
11.2 Calculation Technique
Chapter 12: Generalized Oscillator Strengths with PCI
12.1 Theoretical Approach
12.2 Calculation Technique
Chapter 13: Inner-shell Photoionization with PCI
13.1 Theoretical Approach
13.2 Calculation Technique
13.2.1 General
13.2.2 The boundary problem
13.2.3 Change of variables
13.2.4 Boundary conditions at r - 0
13.2.5 Integration of the system of equations in the inner domain r < Ret
13.2.6 Boundary conditions at r + R,
13.2.7 Integration of the equation set in the outer domain r > Rat
13.2.8 Joining of the solutions and calculation of the desired functions
13.2.9 The photoionization cross-section calculation
Chapter 14: Near-threshold Ionization
14.1 Theoretical Approach
14.2 Calculation Technique
Chapter 15: Self-energy Part of the One-particle Green Function
15.1 Theoretical Approach
15.2 Calculation Technique
Chapter 16: Scattering Phases and Electron Wavefunctions Taking Account of the Self-energy Part
16.1 Theoretical Approach
16.2 Calculation Technique
Chapter 17: The Auger Decay Widths of Atomic Levels
17.1 Theoretical Approach
17.2 Calculation Technique
Chapter 18: Probability of Double Auger Decay
18.1 Theoretical Approach
18.2 Calculation Technique
Chapter 19: One-photon Decay of Two-hole States
19.1 Theoretical Approach
19.2 Calculation technique
Chapter 20: Electron-induced Triplet Level Excitation
20.1 Theoretical Approach
20.2 Calculation Technique
Chapter 21: High-energy Projectile Bremsstrahlung
21.1 Theoretical Approach
21.2 Calculation Technique
Chapter 22: Intermediate-energy Bremsstrahlung
22.1 Theoretical Approach
22.2 Calculation Technique
22.2.1 The matrix element of direct bremsstrahlung
22.2.2 The matrix element of polarizational bremsstrahlung
22.2.3 Bremsstrahlung amplitudes on the ‘energy surface’
Chapter 23: The Photoabsorption Cross-section
23.1 Theoretical Approach
23.2 Calculation Technique
23.2.1 General
23.2.2 The reducible self-energy part and effective dipole matrix elements
Chapter 24: The Features of Muon Capture
24.1 Theoretical Approach
24.2 Calculation Technique
Chapter 25: The Structure of the ATOM System
25.1 Description of Modules
25.1.1 List of modules
25.2 Data Input-Output (I/O)
25.3 Examples
25.4 Operational Levels
Chapter 26: Results of Calculations
26.1 Primary Calculations
26.2 Secondary Calculations
26.3 Conclusions
References
General
Index