Book ChapterDOI
An Introduction to Relativistic Quantum Chemistry
W. H. Eugen Schwarz
- pp 1-62
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TLDR
The relativistic effects of the valence electrons can be classified as direct and indirect ones as mentioned in this paper, and the direct ones are due to the increase of the effective mass with velocity, to the change of the electric nuclear attraction of a spinning electron and to the magnetic spin-orbit coupling.Abstract:
Chemistry is governed by the shell structure of the atoms. This holds in particular concerning the periodic system of chemical elements. Non-relativistic quantum chemistry describes the motion of electrons and nuclei and their mutual interactions to a first approximation. It reproduces a large fraction of chemistry of the more important lighter elements sufficiently well. A significant amount of chemical insight can already be gained from the analysis of the atomic one-electron orbitals. However, while valence electrons have ‘non-relativistically small’ energies, they become ‘relativistically fast’ in the neighborhood of heavy nuclei. The importance of relativistic effects in the atomic valence shells increases approximately as Z2. Relativity significantly changes the chemical trends at the bottom of the periodic table. The relativistic effects of the valence electrons can be classified as direct and indirect ones. The direct ones are due to the increase of the effective mass with velocity, to the change of the electric nuclear attraction of a spinning electron, and to the magnetic spin-orbit coupling. The indirect effects on the valence electrons are due to the relativistic changes of nuclear shielding and Pauli repulsion by the inner orbitals. The changes of the radial, the angular, and the quaternionic phase behavior of the relativistic atomic valence orbitals modify the atomic bonding properties, the energetics, the structure and properties of the molecules.read more
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Spin–orbit coupling and intersystem crossing in molecules
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A general method to describe intersystem crossing dynamics in trajectory surface hopping
TL;DR: In this paper, a general trajectory surface hopping methodology, termed SHARC, which is able to include nonadiabatic and spin-orbit couplings in excited state dynamics simulations, is explained in detail.
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New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation.
Stefan Knecht,Erik D. Hedegård,Sebastian Keller,Arseny Kovyrshin,Yingjin Ma,Andrea Muolo,Christopher J. Stein,Markus Reiher +7 more
TL;DR: The new computational toolbox which implements the quantum chemical density matrix renormalization group in a second-generation algorithm is reviewed and an overview of the different components of this toolbox is presented.
References
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Book
Quantum Field Theory
TL;DR: In this article, a modern pedagogic introduction to the ideas and techniques of quantum field theory is presented, with a brief overview of particle physics and a survey of relativistic wave equations and Lagrangian methods.
Book ChapterDOI
Quantum Mechanics of One- and Two-Electron Atoms
Hans A. Bethe,Edwin E. Salpeter +1 more
TL;DR: The theory of atoms with one or two electrons is the simplest and most completely treated field of application of quantum mechanics as mentioned in this paper, and it is one of the simplest fields of application for quantum mechanics.
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