Keywords:
Atomic structure-Measurement-Data processing.
;
Electronic books.
Description / Table of Contents:
Computational Atomic Structure: An MCHF Approach deals with the field of computational atomic structure, specifically with the multiconfiguration Hartree-Fock (MCHF) approach and the manner in which this approach is used in modern physics.
Type of Medium:
Online Resource
Pages:
1 online resource (292 pages)
Edition:
1st ed.
ISBN:
9781351458924
URL:
https://ebookcentral.proquest.com/lib/geomar/detail.action?docID=6871879
DDC:
539.14
Language:
English
Note:
Cover -- Half Title -- Title Page -- Copyright Page -- Table of Contents -- Preface -- Acknowledgments -- 1: Introduction -- 1.1 Introduction -- 1.2 Properties of the Wave Function -- 1.3 One-Electron Systems -- 1.4 Many-Electron Systems -- 1.5 The Variational Method -- 1.6 Summary -- 1.7 Exercises -- 2: Configuration State Functions and Matrix Elements of the Hamiltonian -- 2.1 Configuration State Functions -- 2.2 Matrix Elements of the Hamiltonian -- 2.3 Exercises -- 3: Hartree-Fock Calculations -- 3.1 The Hartree-Fock Approximation -- 3.2 The Hartree-Fock Equation for 1s 2p 3P -- 3.3 The Self-Consistent Field Procedure -- 3.4 Hartree-Fock Solutions for the Ground State of Lithium -- 3.5 The Hartree-Fock Solutions for 1s2s 3S and 1S States in He -- 3.6 The General Hartree-Fock Equations -- 3.7 Brillouin's Theorem -- 3.8 Term Dependence -- 3.9 Iso-Electronic Sequences and Orbital Collapse -- 3.10 Quantum Defects and Rydberg Series -- 3.11 Computational Aspects -- 3.12 Exercises -- 4: Multiconfiguration Hartree-Fock Wave Functions -- 4.1 Correlation in Many-Electron Atoms -- 4.2 Z-Dependent Perturbation Theory -- 4.3 Pair-Correlation Expansions -- 4.4 Complete and Restricted Active Spaces -- 4.5 The MCHF Approximation -- 4.6 a Non-Orthogonal Extension -- 4.7 MCHF Calculation for 3s2 3p 2P in AI -- 4.8 Properties of MCHF Wave Functions -- 4.9 Computational Aspects -- 4.10 Exercises -- 5: Two-Electron Systems -- 5.1 Non-Uniqueness of the Wave Function -- 5.2 The Reduced Form -- 5.3 Rydberg Series -- 5.4 Rydberg Series with Perturber -- 5.5 The GBT Method -- 5.6 Exercises -- 6: Correlation in Many-Electron Systems -- 6.1 Zero-Order Wave Functions -- 6.2 First-Order Wave Functions -- 6.3 Z-Dependence of Atomic Properties -- 6.4 Exercises -- 7: Relativistic Effects -- 7.1 Introduction -- 7.2 The Breit-Pauli Hamiltonian.
,
7.3 Breit-Pauli Wave Functions -- 7.4 Fine-Structure Levels -- 7.5 Computational Aspects -- 7.6 Fine Structure in Helium -- 7.7 The Blume-Watson Approach -- 7.8 Systems with Two Valence Electrons -- 7.9 A Limited Model for Core-Valence Correlation -- 7.10 Exploring Complex Spectra -- 7.11 Z-Dependence of Relativistic Effects -- 7.12 Exercises -- 8: Isotope and Hyperfine Effects -- 8.1 The Effects of the Nucleus -- 8.2 Mass Shift -- 8.3 Field Shift -- 8.4 Level Isotope Shift -- 8.5 Transition Isotope Shift -- 8.6 Field Shift Correction for 3d8(3F)4p 4D5/2 in Ni II -- 8.7 Hyperfine Structure -- 8.8 Hyperfine Interaction -- 8.9 Angular Properties of the Hyperfine States -- 8.10 First-Order Hyperfine Energies -- 8.11 First-Order Wave Functions -- 8.12 Computational Aspects -- 8.13 Configuration Expansions for Hyperfine Structure -- 8.14 Polarization Effects -- 8.15 Exercises -- 9: Allowed and Forbidden Transitions -- 9.1 Introduction -- 9.2 Matrix Elements for Transition Operators -- 9.3 Selection Rules for Radiative Transitions -- 9.4 Computational Aspects -- 9.5 Allowed Transitions -- 9.6 LS Calculations for Allowed Transitions -- 9.7 Cancellations in the Transition Integral -- 9.8 Core-Valence Effects on Line Strength -- 9.9 Spin-Forbidden Transitions -- 9.10 Branching Ratios in Complex Spectra -- 9.11 Forbidden Lines -- 9.12 Hyperfine-Induced Transition -- 9.13 Z-Dependence of Transition Properties -- 9.14 Exercises -- 10: MCHF Continuum Wave Functions -- 10.1 Continuum Processes -- 10.2 Continuum Functions -- 10.3 Photoionization or Photodetachment -- 10.4 Autoionization -- 10.5 Computational Aspects -- 10.6 Exercises -- Appendices -- A: Angular Momentum Theory -- A.1 Angular Momentum Operators -- A.2 Coupling of Two Angular Momenta -- A.3 Coupling of Three and Four Angular Momenta -- A.4 Spherical Tensor Operators -- A.5 The Wigner-Eckart Theorem.
,
A.6 Matrix Elements of Tensor Operators Between Coupled Functions -- B: The Dirac and Breit-Pauli Theory -- B.1 Introduction -- B.2 Dirac Theory of One-Electron Systems -- B.3 The Relativistic Wave Equation for Many-Electron Systems -- C: Fundamental Constants -- C.1 Atomic Units -- C.2 Additional Units -- D: Program Input Parameters -- References -- Index.
Permalink
