## Relativistic Quantum Theory of Atoms and Molecules: Theory and Computation (Google eBook)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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### Contents

Relativity in atomic and molecular physics | 3 |

Relativistic wave equations for free particles | 63 |

References | 119 |

The Dirac Equation | 121 |

References | 253 |

References | 322 |

References | 391 |

References | 431 |

References | 584 |

References | 624 |

References | 664 |

B4 Relativistic symmetry orbitals for double point groups | 717 |

B6 Finite difference methods for Dirac equations | 733 |

B7 Eigenfunction expansions for the radially reduced Dirac | 757 |

B8 Iterative processes in nonlinear systems of equations | 769 |

Construction of E coefﬁcients | 777 |

### Common terms and phrases

amplitudes angular momentum approximation atomic and molecular basis set bound boundary conditions Breit calculations charge Chem coefﬁcients components Comput conﬁguration construct continuum convergence core corresponding Coulomb Coulomb gauge coupling deﬁned deﬁnition denote density diagrams Dirac equation Dirac operator eigenvalues electron expansion expression ﬁeld ﬁnal ﬁnd ﬁnite ﬁrst ﬁxed Fock matrix G-spinor gauge gives Grant I P grid Hamiltonian Hartree-Fock Hilbert space hydrogenic hyperﬁne inﬁnite inﬁnitesimal integrals interaction labels linearly independent Lorentz magnetic matrix elements MCDHF method molecules multipole negative energy nonrelativistic notation nuclear nucleus one-electron orbitals parameters particle perturbation photon Phys Physics polarization potential quantum mechanics quantum numbers Quiney H M R-matrix radial relativistic effects representation satisﬁes scattering scheme Schrodinger self-adjoint solution space spectrum spherical spin spinors structure subshell sufﬁcient symmetry Table tensor operators Theorem theory tion transformation transition values vector wave wavefunctions whilst