Brändas / Kryachko Fundamental World of Quantum Chemistry

A Tribute to the Memory of Per-Olov Löwdin Volume III
Erscheinungsjahr 2013
ISBN: 978-94-017-0448-9
Verlag: Springer Netherland
Format: PDF
Kopierschutz: 1 - PDF Watermark

E-Book, Englisch, 677 Seiten, eBook

Per-Olov Löwdin's stature has been a symbol of the world of quantum theory during the past five decades, through his basic contributions to the development of the conceptual framework of Quantum Chemistry and introduction of the fundamental concepts; through a staggering number of regular summer schools, winter institutes, innumerable lectures at Uppsala, Gainesville and elsewhere, and Sanibel Symposia; by founding the International Journal of Quantum Chemistry and Advances in Quantum Chemistry ; and through his vision of the possible and his optimism for the future, which has inspired generations of physicists, chemists, mathematicians, and biologists to devote their lives to molecular electronic theory and dynamics, solid state, and quantum biology. Fundamental World of Quantum Chemistry : Volumes I, II and III form a collection of papers dedicated to the memory of Per-Olov Löwdin. These volumes are of interest to a broad audience of quantum, theoretical, physical, biological, and computational chemists; atomic, molecular, and condensed matter physicists; biophysicists; mathematicians working in many-body theory; and historians and philosophers of natural science. The volumes will be accessible to all levels, from students, PhD students, and postdocs to their supervisors.

Zielgruppe

Research

Autoren/Hrsg.

Brändas, Erkki J.

Kryachko, Eugene S.

Inhaltsverzeichnis

Per-Olov Löwdin.- In SilicoChemistry: Past, Present and Future.- Weights of Spin and Permutational Symmetry Adapted States for Arbitrary Elementary Spins.- Schrödinger’s Wave Equation — A Lie Algebra Treatment.- On Supersymmetric Quantum Mechanics.- Application of Löwdin’s Metric Matrix: Atomic Spectral Methods for Electronic Structure Calculations.- Integrals for Exponentially Correlated Four-Body Systems of General Angular Symmetry.- Appendix to “Studies in Perturbation Theory”: The Problem of Partitioning.- Treating Nonadditivity as a Perturbation: a Quasi-Particle Formalism.- Unified Approach to Intensities in Vibrational Spectroscopies via Dynamic Electromagnetic Shieldings at the Nuclei of a Molecule.- Comparison Between the Many-Body Perturbative and Green’s-Function Approaches for Calculating Electron Binding Energies and Affinities: Brueckner and Dyson Orbitals.- Quantum Chemistry, Localization, Superconductivity, and Mott-Hubbard U.- Reformulation of the Concept of Jahn-Teller Vibronic Coupling Effects in Theoretical Chemistry.- Collisions of Atoms and Molecules in External Magnetic Fields.- Effects of Orbital Overlap on Calculations of Charge Exchange in Atom-Surface Scattering.- Relativistic Quantum Chemistry of Heavy and Superheavy Elements: Fully Relativistic Coupled-Cluster Calculations for Molecules of Heavy and Transactinide Superheavy Elements.- Study of Heavy Elements by Relativistic Fock Space and Intermediate Hamiltonian Coupled Cluster Methods.- QED Effects in Heavy Elements.- Time and Time Reversal Symmetry in Quantum Chemical Kinetics.- Solute-Solvent Ineractions from QM SCRF Methods, Analysis of Group Contributions to Solvation.- The Cavity Model with a Surface Formed by Two Intersecting Spheres. An Analytical Treatment.- QuantumMechanical Calculations on Molecules Containing Positrons.- Low-Lying Ionization Potentials of B3N and Photodetachment Energies of B3N- Using The Multiconfigurational Spin Tensor Electron Propagator Method.- Understanding Alkyl Substituent Effects in R-O Bond Dissociation Reactions in Open- and Closed-Shell Systems.- Hydrogen Bonding and the Energetics of Homolytic Dissociation in Solution.- Theoretical Calculations of Kinetic Isotope Effects for a Series of Substituted Aziridines.- Exploring The Catalytic Cycle of the Hydrosylilation of Alkenes Catalyzed by Hydrido-Bridged Diplatinum Complexes Using Electronic Structure Calculation Methods.- Towards A Physical Explanation of the Periodic Table (PT) of Chemical Elements.