Introduction to Relativistic Quantum ChemistryOxford University Press, 19. 4. 2007 - 544 strán (strany) This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagnetism, the Dirac equation is presented, and its symmetry, atomic solutions, and interpretation are explored. Four-component molecular methods are then developed: self-consistent field theory and the use of basis sets, double-group and time-reversal symmetry, correlation methods, molecular properties, and an overview of relativistic density functional theory. The emphases in this section are on the basics of relativistic theory and how relativistic theory differs from nonrelativistic theory. Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods. For each of these approximations, one-electron operators and many-electron methods are developed, spin-free and spin-orbit operators are presented, and the calculation of electric and magnetic properties is discussed. The treatment of spin-orbit effects with correlation rounds off the presentation of approximate methods. The book concludes with a discussion of the qualitative changes in the picture of structure and bonding that arise from the inclusion of relativity. |
Obsah
The Dirac Equation Solutions and Properties | 33 |
FourComponent Methodology | 133 |
Approximations to the Dirac Equation | 275 |
The Nature of the Relativistic Chemical Bond | 451 |
Appendices | 471 |
507 | |
515 | |
Iné vydania - Zobraziť všetky
Introduction to Relativistic Quantum Chemistry Kenneth G. Dyall,Knut Faegri Jr. Obmedzený náhľad - 2007 |
Časté výrazy a frázy
2-spinor approach approximation atomic basis functions basis set bond chapter commutator contribution core spinors correlation Coulomb defined density density matrix derived diagonal Dirac equation Dirac Hamiltonian eigenvalue electron evaluated expansion expression factor fermion finite Fock matrix Fock operator Foldy–Wouthuysen transformation four-component four-vector free-particle gauge gradient Hamiltonian matrix integrals inversion irreps kinetic energy Kramers pairs large component linear Lorentz magnetic matrix elements method modified Dirac molecular molecules negative-energy nonrelativistic normalization nucleus obtain one-electron one-particle open-shell orbitals orthogonal parameters particle Pauli perturbation theory positive-energy problem properties pseudopotential pseudospinor radial reduces relation relativistic correction relativistic effects relativistic quantum chemistry representation rotation scalar second-order small component solutions space spin-dependent spin-free spin–orbit spin–orbit interaction spin–orbit operator spin–orbit splitting spinors time-reversal symmetry two-electron vector potential wave function zero zeroth-order ZORA