Relativistic Theory of Atoms and Molecules

The project that finally led to this book, was originally started with Dr. Jean-Paul Desclaux. It is a pleasure to thank hirn for a fruitful collaboration stretching over more than a decade. While accepting the responsibility for any remaining errors and omissions, I wish to acknowledge in particular the comments by Teijo Aberg, Viktor Flambaum, Burkhard Fricke, Franz Mark and Arne Rosen. The Bibliography was compiled using a Fortran program, written for the DEC 20 at the University of Turku by Matti Hotokka, and adap ted to the University of Helsinki Burroughs 7800 by Dage Sundholm. Harriet Björnström did most of the typing and Käthe Ramsay cross checked the text against the Bibliography. Readers, interested in obtaining a Wordstar-readable, IBM PC compatible diskette file (about 520 kb on a two-sided diskette) of the Bibliography should contact the author Helsinki, 20 August, 1986 Pekka Pyykkö CONTENTS 1. Introduction ................................................. 1 Table 1.1. Managraphs and ather general references ........... 2 2. One-particle problems ........................................ 5 2.1. Special relativity and the ald quantum theary ........... 5 2.2. On the Klein-Gardon equation ............................ 5 2.3. The Dirac equation ...................................... 6 Table 2.l. The Dirac equation: interpretative studies, symmetry properties and non-relativistic limits ............ 7 Table 2.2. The Dirac equation: further transformations ...... 13 Table 2.3. The Dirac equation: solutions for hydrogen-like systems. . ........................................ 1 6 Table 2.4. The Dirac equations: solutions for various n- coulomb fields. . ................................. 21 Table 2.5. Relativistic virial theorems ..................... 26 3. Quantum electrodynamical effects ............................ 27 Table 3.1.

Inhalt
1. Introduction.- Table 1.1. Monographs and other general references.- 2. One-particle problems.- 2.1. Special relativity and the old quantum theory.- 2.2. On the Klein-Gordon equation.- 2.3. The Dirac equation.- 3. Quantum electrodynamical effects.- Table 3.1. Higher-order corrections: methods.- Table 3.2. Higher-order corrections: hyperfine interactions.- Table 3.3. Higher-order corrections: energy levels.- Table 3.4. Higher-order corrections: interatomic and -molecular interactions.- 4. Multielectron atoms: methods.- Table 4.1. General methods and basic theory for multielectron atoms.- Table 4.2. Published programs for atoms.- Table 4.3. Numerical, non-statistical four-component methods.- Table 4.4. Four-component LCAO approaches for many-electron atoms.- Table 4.5. Various four-component local-density methods.- Table 4.6. Thomas-Fermi calculations.- Table 4.7. Independent-particle models.- Table 4.8. Definitions, reviews and background for effective potential calculations.- Table 4.9. Effective-potential methods.- Table 4.10. Available relativistic effective potentials.- Table 4.11. One-component and perturbation calculations.- Table 4.12. (1/Z- and other similar expansions for many-electron atoms.- 5. Multielectron atoms: results.- Table 5.1. Tabulations of atomic ground-state properties.- Table 5.2. Data on atomic energy levels.- Table 5.3. Auger and autoionization processes.- Table 5.4. Ionization potentials and electron affinities.- Table 5.5. Supercritical (Z > 137) systems.- Table 5.6. Electromagnetic transition probabilities.- Table 5.7. Polarisabilities and screening constants.- Table 5.8. Electric and magnetic hyperfine properties.- Table 5.9. Average radii and magnetic g-factors.- Table 5.10. Compton profiles, momentum distributions and spin densities.- Table 5.11. X-ray scattering factors.- Table 5.12. Electron and positron scattering.- Table 5.13. Particle-atom collisions..- Table 5.14. Photon scattering and photoionization.- Table 5.15. Atom-atom collisions and interatomic potentials.- Table 5.16. Nuclear processes involving electronic wave functions.- Table 5.17. Parity-violation effects in atoms and molecules.- 6. Symmetry.- Table 6.1. Theory of double groups and related aspects.- Table 6.2. Available data for double groups.- Table 6.3. Time-reversal symmetry and related questions.- 7. Molecular calculations.- Table 7.1. One-electron systems.- Table 7.2. LCAO-DF calculations on molecules.- Table 7.3. Molecules treated by the DF-OCE method.- Table 7.4. Molecules treated by the DS-DVM method.- Table 7.5. Molecules treated by the DS-MS X? method.- Table 7.6. Molecules treated by the quasirelativistic DS-MS X? approach.- Table 7.7. Molecules treated by pseudopotential methods.- Table 7.8. Molecules treated by the Perturbative Hartree-Fock-Slater (P-HFS) method.- Table 7.9. First-order perturbation theory on molecules.- Table 7.10. Density functional calculations1.- Table 7.11. Semiempirical methods.- Table 7.12. Relativistic crystal field theory.- Table 7.13. Relativistic theories of molecular properties.- 8. Solid-state theory.- Table 8.1. Band-structure calculations..- 9. Relativistic effects and heavy-element chemistry.- Table 9.1. Relativity and the periodic system. Periodic trends, reviews and pedagogical papers.- Table 9.2. Bond lengths.- Table 9.3. Dissociation and interaction energies.- Table 9.4. Force constants.- Table 9.5. Molecular fine-structure splittings.- Table 9.6. Magnetic resonance parameters.- Table 9.7. Electric dipole moments and molecular charge distributions.- Table 9.8. Molecularenergy levels and energy transfer.- Table 9.9. Molecular ionization potentials and electron affinities.- Some comments on notations and terminology.- List of acronyms and symbols.

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