This book presents numerical methods for solving a wide range of problems associated with the structure of atoms and simplest molecules, and their interaction with electromagnetic radiation, electrons, and other particles. It introduces the ATOM-M software package, presenting a unified software suite, written in Fortran, for carrying out precise atomic and molecular numeric calculations. The book shows how to apply these numerical methods to obtain many different characteristics of atoms, molecules, and the various processes within which they interact. In an entirely self-sufficient approach, it teaches the reader how to use the codes provided to build atomic and molecular systems from the ground up and obtain the resulting one-electron wave functions. The computational programs presented and made available in this book allow calculations in the one-electron Hartree–Fock approximation and take into account many-electron correlations within the framework of the random-phase approximation with exchange or many-body perturbation theory. Ideal for scholars interested in numerical computation of atomic and molecular processes, the material presented in this book is useful to both experts and novices, theorists, and experimentalists.

This book is 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 provides a self-contained account of the theory of relativistic atomic and molecular structure, based on the accepted formalism of bound-state Quantum Electrodynamics. The author was elected a Fellow of the Royal Society of London in 1992.

Advances in Atomic and Molecular Physics

Computational Atomic Physics deals with computational methods for calculating electron (and positron) scattering from atoms and ions, including elastic scattering, excitation, and ionization processes. Each chapter is divided into abstract, theory, computer program with sample input and output, summary, suggested problems, and references. An MS-DOS diskette is included, which holds 11 programs covering the features of each chapter and therefore contributing to a deeper understanding of the field. Thus the book provides a unique practical application of advanced quantum mechanics.

This well-illustrated resource provides vital cross-section information for the atomic and molecular collision processes taking place in the boundary region of magnetically confined fusion plasmas and in other laboratory and astrophysical low-temperature plasmas. The expertly assessed information in this noteworthy volume includes the most recent experimental and theoretical results presented in a convenient format. Coverage includes the processes of electron-impact excitation and ionization of plasma edge atoms, electron-ion recombination, dissociative collision processes involving electrons and much more.

Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.

The collision of electrons with molecules and molecular ions is a fundamental pro cess in atomic and molecular physics and in chemistry. At high incident electron en ergies, electron-molecule collisions are used to deduce molecular geometries, oscillator strengths for optically allowed transitions, and in the case of electron-impact ionization, to probe the momentum distribution of the molecule itself. When the incident electron energy is comparable to or below those of the molecular valence electrons, the physics involved is particularly rich. Correlation and exchange effects necessary to describe such collision processes bear a close resemblance to similar efft:cts in the theory of electronic structure in molecules. Compound state formations, in the form of resonances and vir tual states, manifest themselves in experimental observables which provide details of the electron-molecule interactions. Ro-vibrational excitations by low-energy electron collisions exemplify energy transfer between the electronic and nuclear motion. The role of nonadiabatic interaction is raised here. When the final vibrational state is in the continuum, molecular dissociation occurs. Dissociative recombination and dissociative attachment are examples of such fragmentation processes. In addition to its fundamental nature, the study of electron-molecule collisions is also motivated by its relation to other fields of study and by its technological appli cations. The study of planetary atmospheres and the interstellar medium necessarily involve collision processes of electrons with molecules and molecular ions.