Computational Atomic Structure: An MCHF ApproachRoutledge, 13 feb. 2022 - 280 sidor Computational Atomic Structure: An MCHF Approach deals with the field of computational atomic structure, specifically with the multiconfiguration Hartree-Fock (MCHF) approach and the manner in which this approach is used in modern physics. Beginning with an introduction to computational algorithms and procedures for atomic physics, the book describes the theory underlying nonrelativistic atomic structure calculations (making use of Brett-Pauli corrections for relativistic effects) and details how the MCHF atomic structure software package can be used to this end. The book concludes with a treatment of atomic properties, such as energy levels, electron affinities, transition probabilities, specific mass shift, fine structure, hyperfine-structure, and autoionization. This modern, reliable exposition of atomic structure theory proves invaluable to anyone looking to make use of the authors' MCHF atomic structure software package, which is available publicly via the Internet. |
Innehåll
Introduction | 1 |
Configuration State Functions and Matrix Elements of the Hamiltonian ... | 22 |
HartreeFock Calculations | 35 |
Multiconfiguration HartreeFock Wave Functions ... | 67 |
TwoElectron Systems | 88 |
Correlation in ManyElectron Systems | 105 |
Relativistic Effects | 129 |
Isotope and Hyperfine Effects | 151 |
Allowed and Forbidden Transitions | 179 |
MCHF Continuum Wave Functions | 217 |
Appendices | 240 |
| 273 | |
| 277 | |
Andra upplagor - Visa alla
Computational Atomic Structure: An MCHF Approach Charlotte Froese-Fischer,T Brage,P Johnsson Begränsad förhandsgranskning - 1997 |
Computational Atomic Structure: An MCHF Approach Charlotte Froese-Fischer,T Brage Begränsad förhandsgranskning - 1997 |
Computational Atomic Structure: An MCHF Approach Charlotte Froese-Fischer Begränsad förhandsgranskning - 2019 |
Vanliga ord och fraser
active set angular momentum operator antisymmetric approximation atomic binding energy Breit-Pauli Brillouin's theorem cfg.inp chapter computed configuration state function continuum contributions CONVERGENCE CRITERIA core core-valence correlation correction Coulomb coupling CSFs defined determined dipole eigenfunctions eigenvalue eigenvector equation example expansion coefficients fine-structure Froese Fischer GENCL Hamiltonian Hartree-Fock hydrogenic hyperfine structure included input integrals interaction matrix ions isotope shift ITERATION NUMBER Lagrange multipliers levels line strength linear combination many-electron matrix elements MCHF calculation mixing coefficients momenta name.c non-orthogonal non-relativistic NONH normalized nucleus obtained one-electron orbitals orthogonal P(nl parity perturbation theory polarization principal quantum radial functions relativistic relativistic shift Rydberg Rydberg constant Schrödinger equation Slater Slater determinants solution specific mass shift spherical spin spin-orbit stationary structure subshell Table total energy transition energy valence correlation values variational wave function wave function expansion zero zero-order wave function ΔΕ