Relativistic Methods for Chemists (Google eBook)
Maria Barysz, Yasuyuki Ishikawa
Springer, Apr 15, 2010 - Science - 627 pages
“Relativistic Methods for Chemists”, written by a highly qualified team of authors, is targeted at both experimentalists and theoreticians interested in the area of relativistic effects in atomic and molecular systems and processes and in their consequences for the interpretation of the heavy element’s chemistry. The theoretical part of the book focuses on the relativistic methods for molecular calculations discussing relativistic two-component theory, density functional theory, pseudopotentials and correlations. The experimentally oriented chapters describe the use of relativistic methods in different applications focusing on the design of new materials based on heavy element compounds, the role of the spin-orbit coupling in photochemistry and photobiology, and chirality and its relations to relativistic description of matter and radiation. This book is written at an intermediate level in order to appeal to a broader audience than just experts working in the field of relativistic theory.
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2 Relativistic Effects and the Chemistry of the Heavier Main Group Elements
3 Why do we Need Relativistic Computational Methods?
4 TwoComponent Relativistic Theories
5 Relativistic Density Functional Theory
6 Relativistic Pseudopotentials
7 FourComponent Electronic Structure Methods
8 The Effects of Relativity in Materials Science Core Electron Spectra
9 Relativistic Symmetries in the Electronic Structure and Properties of Molecules
10 Relativistic StringBased Electron Correlation Methods
11 Electronic Structure and Chemistry of the Heaviest Elements
12 Relativistic Effects on Magnetic Resonance Parameters and Other Properties of Inorganic Molecules and Metal Complexes
ˇ ˇ ˇ actinide approach approximation atomic basis sets bond length calculations CCSD CCSD(T Chem chemical CISD component compounds computational conﬁguration core Coulomb coupled cluster deﬁned density functional theory derived dipole Dirac equation Dolg double group electron correlation electronic structure element 112 Eliav excitation energies experimental ﬁnal ﬁnite ﬁrst Fock-space four-component FSCC Hamiltonian heaviest elements initio interaction ionization Ishikawa Kaldor Lett magnetic ﬁeld matrix MCSCF methods molecular molecules non-relativistic nrel nrel rel nuclear nucleus obtained one-electron operator oxidation parameters Pershina perturbation Phys polarizability potential properties pseudopotentials quantum chemistry quantum number relativistic corrections relativistic effects relativistic quantum relativistic quantum chemistry Saue scalar scalar-relativistic Schwerdtfeger shell signiﬁcant space spectra spin spin-orbit coupling spinors stabilization superheavy superheavy elements symmetry Table theoretical theory tion transformation transition metal two-component valence orbitals values vector Visscher wavefunction ZORA