The Effects of Relativity in Atoms, Molecules and the Solid State: Meeting Proceedings - Hardcover

Hardcover

ISBN 10: 0306438887 ISBN 13: 9780306438882

Publisher: Kluwer Academic / Plenum Publishers, 1991

Synopsis

Relativistic Effects on Periodic Trends.- Atoms.- Relativistic Atomic Structure and Electron-Atom Collisions.- On the Accuracy of Oscillator Strengths.- Atomic Structure Calculations in Breit-Pauli Approximation.- Relativistic Calculations of Parity Non-Conserving Effects in Atoms.- High Precision Relativistic Atomic Structure Calculations Using the Finite Basis Set Approximation.- Relativistic Calculations of Electron Impact Ionisation Cross-Sections of Highly Charged Ions.- Molecules.- Nonsingular Relativistic Perturbation Theory and Relativistic Changes of Molecular Structure.- Basis Set Expansion Dirac-Fock SCF Calculations and MBPT Refinement.- Comments.- Polyatomic Molecular Dirac-Hartree-Fock Calculations with Gaussian Basis Sets.- Open Shell Relativistic Molecular Dirac-Hartree-Fock SCF-Program.- General Contraction in Four-Component Relativistic Hartree-Fock Calculations.- Accurate Relativistic Dirac-Fock and MBPT Calculations on Argon with Basis Sets of Contracted Gaussian Functions.- Comments.- Relativistic Many-Body Perturbation Theory of Atomic and Molecular Electronic Structure.- Solid State.- Relativistic Density-Functional Theory for Electrons in Solids.- Influence of Relativistic Effects on the Magnetic Moments and Hyperfine Fields of 5d-Impurity Atoms Dissolved in Ferromagnetic Fe.- Relativistic Spin-Polarized Density-Functional Theory: Simplified Method for Fully Relativistic Calculations.- Theory of Magnetocrystalline Anisotropy.- The Spin Polarized Photoemission from Non-Magnetic Metals.- Theory of Magnetic X-Ray Dichroism.- Participants.

About this title

About the Author

Professor Grant first became aware of the need to develop a relativistic theory of atomic and molecular structure some 50 years ago in connection with X-ray absorption by heavy metals. In a 1961 paper, he showed that the Dirac-Hartree-Fock equations for atoms could be written in a simple form which has been used in all subsequent atomic calculations. This early work was generalized to permit more accurate multi-configurational calculations in the next two decades, implemented in the widely used GRASP code for relativistic modeling of electronic wavefunctions, energy levels and radiative transition probabilities of spectral lines. The DARC code, an extension of GRASP which is designed to calculate cross sections for atom/ion collisions with low-energy electrons or photons, was developed mainly in the 1980s and is now becoming more relevant for applications involving target atoms of higher atomic number. The BERTHA code is the first relativistic molecular structure code designed to take advantage of the internal structure of Dirac four-component spinors; its speed and accuracy are now beginning to be appreciated and utilized effectively by quantum chemists. The book is designed for all those who would like to know more about the mathematics and physics of relativistic atomic and molecular theory and who wish to use the computational machinery now available to solve problems in atomic and molecular physics and their applications.

Professor Grant was elected a Fellow of the Royal Society of London in 1992.

Stephen Wilson is Professor of Conceptual and Information Arts at San Francisco State University.

Synopsis

This volume records the proceedings of a meeting on [title] held under the auspices of three of the [UK] Science and Engineering Research Council's Collaborative Computational Projects: Project 1 Electron correlation in molecules , Project 2 Continuum states of atoms and molecules , and Project 9 The electronic structure of solids . The meeting was

Edition details

• Publisher: Kluwer Academic / Plenum Publishers
• Publication date: 1991
• Language: English
• ISBN 10: 0306438887
• ISBN 13: 9780306438882
• Binding: Hardcover
• Number of pages: 362
• Editor: Rutherford S.Wilson, Gyorffy B. L.