Relativistic Quantum Theory of Atoms and Molecules

Theory and Computation

  • I. P. Grant

Part of the Springer Series on Atomic, Optical, and Plasma Physics book series (SSAOPP, volume 40)

Table of contents

  1. Front Matter
    Pages I-XXIII
  2. Relativity in atomic and molecular physics

    1. Front Matter
      Pages 1-1
  3. Foundations

    1. Front Matter
      Pages 61-61
    2. Pages 121-179
    3. Pages 181-256
  4. Computational atomic and molecular structure

  5. Frequently used formulae and data

  6. Supplementary mathematics

  7. Back Matter
    Pages 787-799

About this book


This book presents a unified approach to modern relativistic theory of the electronic structure of atoms and molecules which will provide experimental and theoretical scientists and graduate students with a range of powerful computational tools for a growing range of physical, chemical, technological and biochemical applications. Starting from its foundations in quantum electrodynamics, the book contains a careful account of relativistic atomic and molecular structure based on Dirac's relativistic Hamiltonian, and the numerical algorithms implemented by modern computer programs. The relativistic atomic structure code GRASP, which can compute atomic energy levels, radiative transition rates and other atomic properties using the multiconfigurational Dirac-Hartree-Fock or relativistic configuration interaction methods, is reviewed along with the relativistic R-matrix code DARC, which is used for the high precision modelling of the interactions of atoms and ions with photons and electrons. The recently developed BERTHA relativistic molecular structure code, the first to exploit fully the symmetry properties of Dirac 4-component spinors, provides a new resource for studying the properties of molecules, atomic clusters and other materials, especially those containing heavy elements for which a relativistic model is essential.


Dirac equation EFE Relativity atomic properties molecule particles quantum theory scattering

Editors and affiliations

  • I. P. Grant
    • 1
  1. 1.Mathematical InstituteOxford UniversityOxfordUK

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