Relativistic Quantum Theory of Atoms and Molecules: Theory and Computation
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.
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Relativistic wave equations for free particles 63
The Dirac Equation
Computational atomic and molecular structure
Relativistic symmetry orbitals for double point groups
Finite difference methods for Dirac equations
Eigenfunction expansions for the radially reduced Dirac
Iterative processes in nonlinear systems of equations
Construction of E coefficients
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