Ebook: Relativistic Quantum Theory of Atoms and Molecules: Theory and Computation

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.

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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.

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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.

Content:
Front Matter....Pages I-XXIII
Front Matter....Pages 1-1
Relativity in atomic and molecular physics....Pages 3-59
Front Matter....Pages 61-61
Relativistic wave equations for free particles....Pages 63-120
The Dirac Equation....Pages 121-179
Quantum electrodynamics....Pages 181-256
Front Matter....Pages 257-257
Analysis and approximation of Dirac Hamiltonians....Pages 259-324
Complex atoms....Pages 325-392
Computation of atomic structures....Pages 393-432
Computation of atomic properties....Pages 433-469
Continuum processes in many-electron atoms....Pages 471-532
Molecular structure methods....Pages 533-585
Relativistic calculation of molecular properties....Pages 587-626
Frequently used formulae and data....Pages 627-664
Supplementary mathematics....Pages 665-785
Back Matter....Pages 787-799

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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.

Content:
Front Matter....Pages I-XXIII
Front Matter....Pages 1-1
Relativity in atomic and molecular physics....Pages 3-59
Front Matter....Pages 61-61
Relativistic wave equations for free particles....Pages 63-120
The Dirac Equation....Pages 121-179
Quantum electrodynamics....Pages 181-256
Front Matter....Pages 257-257
Analysis and approximation of Dirac Hamiltonians....Pages 259-324
Complex atoms....Pages 325-392
Computation of atomic structures....Pages 393-432
Computation of atomic properties....Pages 433-469
Continuum processes in many-electron atoms....Pages 471-532
Molecular structure methods....Pages 533-585
Relativistic calculation of molecular properties....Pages 587-626
Frequently used formulae and data....Pages 627-664
Supplementary mathematics....Pages 665-785
Back Matter....Pages 787-799
....