Excited States in Quantum Chemistry: Theoretical and Experimental Aspects of the Electronic Structure and Properties of the Excited States in Atoms, M

ISBN-13: 9789400999046 / Angielski / Miękka / 2011 / 585 str.

Cleanthes A. Nicolaides;Donald R. Beck

Opis

It is undoubtedly true that much of the progress in the quant m theory of matter is due to the remarkable success of the independent particle model (IPM)--especially in describing ground states. However, the accurate experimental results of the last 10 years or so, on a variety of spectroscopic phenomena and chemical processes which involve the Excited State, and the related failure of the IPM to reproduce accurately--in many cases, even qualitatively--the observed data, have sent to theorists a clear message: There is need to create and/or apply general and useful approaches to the many-electron problem of the excited state which go beyond the IPM, treat electron correlation and relativity and explain or predict all relevant physical or chemical information with consistent accuracy. This book contains articles devoted mainly to some of the most important new developments in Quantum Chemistry concerning the theoretical foundations and the computational implementation of many-body approaches to the quantitative and detailed under standing of the electronic excited states of atoms, molecules and solids. Furthermore, it contains experimental and pheno menological articles on Photoelectron and Auger spectroscopy, Lifetime measurements and Organic Photochemistry. In combination or individually, these articles constitute a good description of some current theoretical and experimental work on the electronic structure and spectroscopy of atoms, molecules, polymers, surfaces, metal oxides and amorphous solids."

Spis treści

Experimental Studies of Atomic and Molecular Lifetimes.- Excitation Energies and Transition Moments from the Polarization Propagator.- Accuracy, Timing and General Applicability of the MRD-CI Method.- Calculation of Vibrational Wavefunctions and Energies Using MRD-CI Techniques.- CI Calculations of Vertical Excitation Energies and Oscillator Strengths for Rydberg and Valence States of Molecules.- Theory of the Electronic Structure of Excited States in Small Systems with Numerical Applications to Atomic States.- Many Body Theory of Photoabsorption in Atoms and Molecules.- On Green’s Function Methods for the Study of Ionic States in Atoms and Molecules.- Auger Electron Spectra from Free Atoms and Molecules.- Many Body Perturbation Methods for the Calculation of Excited States.- The Calculation of Atomic and Molecular Electron Binding Energies.- Theory of One Electron Binding Energies Including Correlation, Relativistic and Radiative Effects: Application to Free Atoms and Metals.- Atomic Photoionization Cross Sections.- Theory of Atomic and Molecular Non-Stationary States within the Coordinate Rotation Method.- Use of CI Methods for the Study of Molecular Dissociation Processes in Various Electronic States.- The Role of Excited State in Organic Photochemistry.- Excitons in Solids.- Aspects of the Theory of Disordered Systems.- Excited States of Transition Metal Oxides.- Electronic Structure and Excited States of Polymers.- Theory of Surface States and Chemisorption.