Relativistic Effects in Atoms, Molecules, and Solids

ISBN-13: 9781461335986 / Angielski / Miękka / 2011 / 543 str.

G. L. Malli

Opis

The NATO Advanced Study Institute (ASI) on "Relativistic Effects in Atoms, Molecules and Solids" cosponsored by Simon Fraser University (SFU) and Natural Sciences and Engineering Research Council of Canada (NSERC) was held at the University of British Columbia (UBC), Van couver, Canada from August 10th until August 21st, 1981. A total of 77 lecturers and students with diverse backgrounds in Chemistry, Physics, Mathematics and various interdisciplinary subjects attended the ASI. In the proposal submitted to NATO for financial support for this ASI, it was suggested that recent impressive experimental developments coupled with the availability of sophisticated computer technology for detailed investigation of the relativistic structure of atoms, molecules and solids would provide an excellent testing ground for the validity and accuracy of the theoretical treatment of the rela tivistic many-electron systems involving medium and heavy atoms. Such systems are also of interest to the current energy crisis because of their usage for photovoltaic devices, nuclear fuels (UF6), fusion lasers (Xe*2)' catalysts for solar energy conversion, etc."

Spis treści

Foundations of the Relativistic Theory of Many-Electron Systems.- Incidence of Relativistic Effects in Atoms.- Formulation of the Relativistic N-Electron Problem.- Techniques for Open Shell Calculations for Atoms.- Self-Consistency and Numerical Problems.- Numerical Dirac-Fock Calculations for Atoms.- Lamb Shift in High-Z Atoms.- Calculation of Relativistic Effects in Atoms and Molecules From the Schrödinger Wave Function.- Relativistic Self-Consistent-Field Theory for Molecules.- Dirac-Fock One-Centre Expansion Method.- Relativistic Effects in Solids.- Relativistic Hartree-Fock Theories for Molecules and Crystals in a Linear Combination of Atomic Orbitals Form.- Relativistic Scattered-Wave Calculations for Molecules and Clusters in Solids.- Fully Relativistic Effective Core Potentials (FRECP).- Electronic Structure of Molecules Using Relativistic Effective Core Potentials.- Electron Structure of Molecules with Very Heavy Atoms Using Effective Core Potentials.- Calculation of Bonding Energies by the Hartree-Fock Slater Transition State Method, Including Relativistic Effects.- Relativistic Calculations for Atoms, Molecules and Ionic Solids: Fully Ab-initio Calculations and the Foundations of Pseudo-Potential and Perturbation Theory Methods.- The Geometry of Space Time and the Dirac Equation.- Abstracts of Contributed Papers.- Participants.