Overview
- An up-to-date account of relativistic quantum theory of atoms and molecules and how to apply it to atomic and molecular physics
- A clear and comprehensive exposition of mathematical, algorithmic and computational methods emphasizing the physical principles on which they are based.
- Practical applications to atomic structure using the GRASP program
- Practical applications to electron and photon interactions with atoms and ions using the DARC program
- Practical applications to molecular electronic structure using the BERTHA program
Part of the book series: Springer Series on Atomic, Optical, and Plasma Physics (SSAOPP, volume 40)
Access this book
Tax calculation will be finalised at checkout
Other ways to access
Table of contents (13 chapters)
-
Relativity in atomic and molecular physics
-
Foundations
-
Computational atomic and molecular structure
-
Frequently used formulae and data
-
Supplementary mathematics
Keywords
About this book
Relativistic quantum electrodynamics, which describes the electromagneticinteractions 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.
Reviews
From the reviews:
"Relativistic Quantum Theory of Atoms and Molecules is a book that should be on the desk of every atomic-physics student and research scientist. Written by a master of the field, it contains a wealth of information about relativistic atomic and molecular structures." (Walter Johnson, Physics Today, January, 2008)
“In the text, the presentation is usually well balanced, with words and formulas in an appropriate ratio; explanations are frequently supplemented by some sentences that aid the readers’ orientation and motivation. Although the book is particularly tailored towards applications within atomic and molecular theory, several chapters may also be useful for readers whose interests embrace more general aspects of relativistic quantum mechanics. … In summary, Grant’s monograph is more than just a ‘valuable addition’ to the literature on relativistic atomic and molecular theory.” (H. Hogreve, Mathematical Reviews, Issue 2012 c)
Editors and Affiliations
About the editor
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.
Bibliographic Information
Book Title: Relativistic Quantum Theory of Atoms and Molecules
Book Subtitle: Theory and Computation
Editors: I. P. Grant
Series Title: Springer Series on Atomic, Optical, and Plasma Physics
DOI: https://doi.org/10.1007/978-0-387-35069-1
Publisher: Springer New York, NY
eBook Packages: Physics and Astronomy, Physics and Astronomy (R0)
Copyright Information: Springer-Verlag New York 2007
Hardcover ISBN: 978-0-387-34671-7Published: 28 November 2006
Softcover ISBN: 978-1-4419-2240-3Published: 23 November 2010
eBook ISBN: 978-0-387-35069-1Published: 15 April 2007
Series ISSN: 1615-5653
Series E-ISSN: 2197-6791
Edition Number: 1
Number of Pages: XXIV, 800
Number of Illustrations: 46 b/w illustrations
Topics: Quantum Physics, Atomic, Molecular, Optical and Plasma Physics, Classical and Quantum Gravitation, Relativity Theory, Atomic/Molecular Structure and Spectra, Physical Chemistry