## Relativistic Quantum Theory of Atoms and Molecules: Theory and ComputationRelativistic 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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### Contents

3 | |

Relativistic wave equations for free particles 63 | 61 |

References | 119 |

The Dirac Equation | 121 |

Quantum electrodynamics | 181 |

Computational atomic and molecular structure | 208 |

References | 253 |

References | 322 |

References | 529 |

References | 584 |

References | 624 |

References | 664 |

Relativistic symmetry orbitals for double point groups | 717 |

Finite difference methods for Dirac equations | 733 |

Eigenfunction expansions for the radially reduced Dirac | 757 |

Iterative processes in nonlinear systems of equations | 769 |

References | 391 |

References | 431 |

References | 467 |

Construction of E coefficients | 777 |

References | 783 |

### Other editions - View all

Relativistic Quantum Theory of Atoms and Molecules: Theory and Computation Ian P Grant No preview available - 2010 |

Relativistic Quantum Theory of Atoms and Molecules: Theory and Computation Ian P Grant No preview available - 2007 |

### Common terms and phrases

amplitudes angular momentum approximation atomic and molecular basis set bound boundary conditions calculations charge Chem coefficients components Comput configuration construct continuum convergence core corresponding Coulomb Coulomb gauge coupling defined denote density diagrams Dirac equation Dirac operator eigenvalues electron expansion expression Feynman Feynman diagrams field finite Fock matrix four-current G-spinor gauge gives Grant IP grid Hamiltonian Hartree-Fock Hilbert space hydrogenic integrals label linear Lorentz magnetic matrix elements MCDHF method molecules negative energy nonrelativistic nuclear nucleus one-electron orbitals parameters particle perturbation photon Phys Physics polarization positron potential quantum mechanics quantum numbers Quiney H M R-matrix radial relativistic effects representation satisfy scattering scheme Schrödinger Schrödinger equation self-adjoint shell solution space spectrum spherical spinors structure subshell symmetry Table tensor operators theorem theory tion transformation values vector wave wavefunctions whilst zero