Abstract

Methods in Computational Physics, Volume 10: Atomic and Molecular Scattering presents the digital methods used in producing quantitative results from the theory of atomic and molecular scattering. This volume contains seven chapters that specifically consider the methods that produce quantum mechanical wavefunctions from which cross sections are deduced.
Chapter 1 covers the solutions of the systems of coupled integro-differential equations using the Hartree and Hartree-Fock methods for atomic structure calculations and the eigenfunction expansion method for electron-atom collision calculations. Chapter 2 treats the translation of the formal results into a generally applicable, efficient, and numerically stable method for solving quantum-mechanical scattering problems. Chapter 3 discusses the exponential method of solution as applied in inelastic scattering, the reaction coordinates for a collinear reactive system, and the modifications of the computational method required for reactive scattering. Chapter 4 outlines the theory and the calculational techniques involved in the use of algebraic expansions in scattering problems, while Chapter 5 deals with the solution of the close-coupled equations. Chapter 6 evaluates the collision between two quantum-mechanical systems with internal structure using the quantum-mechanical operator equations. Lastly, Chapter 7 focuses on the principles and applications of classical trajectory methods.