Relativistic Quantum Theory of Atoms and Molecules (Springer Series on Atomic, Optical, and Plasma Physics) - I.P. Grant

Book Description
Relativistic quantum electrodynamics, which describes the electromagnetic interactions of electrons and atomic nuclei, provides the basis for modeling the electronic structure of atoms, molecules and solids and of their interactions with photons and other projectiles. The theory underlying the widely used GRASP relativistic atomic structure program, the DARC electron-atom scattering code and the new BERTHA relativistic molecular structure program is presented in depth, together with computational aspects relevant to practical calculations. Along with an understanding of the physics and mathematics, the reader will gain some idea of how to use these programs to predict energy levels, ionization energies, electron affinities, transition probabilities, hyperfine effects and other properties of atoms and molecules.

Intended for Physicists and Chemists who need to understand the theory of atomic and molecular structure and processes, and who wish to apply the theory to practical problems. As far as practicable, the book will provide a self-contained account of the theory of relativistic atomic and molecular structure, based on the accepted formalism of bound-state Quantum Electrodynamics. The theory will be based securely on rigorous mathematical and numerical analysis. Those more interested in applications than in understanding the models in depth will be able to skip much of the mathematical material. The algorithms used in several software packages — for atomic structures, for electron-atom scattering and photoionisation and for relativistic atomic and molecular structures — will be presented, together with an outline of the scope and use of each. The software packeges themselves will be included on a CD. Many applications of relativistic atomic and molecular structure theory use model potentials, self-consistent fields, or density- functional methods, supplemented by some form of many-body perturbation theory or coupled-cluster method for improved accurac

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.

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