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OverviewAdvances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. Advances in Quantum Chemistry, Volume 51 deals with various aspects of mathematical versus chemical applications. Some parts belong to established scientific domains, where technical progress has been crucial for the development of modern quantum chemistry as well as the quantification problem in spectral resonance analysis. The first chapter in the volume, concerns the calculation of molecular electronic structure to high accuracy, using a variety of one and two-body schemes in the coupled cluster family of methods. Chapter 2 is devoted to Angular Momentum Diagrams. In chapters 3 and 4, the autors portray Chemical Graph Theory (CGT). Advances quantum mechanical signal processing through the fast Pade transform (FPT) are covered in Chapter 5.The concluding chapter gives a mathematical view of molecular equilibria using a Density-Functional Theory (DFT) description. * Publishes articles, invited reviews and proceedings of major international conferences and workshops * Compiled by the leading international researchers in quantum and theoretical chemistry * Highlights the important, interdisciplinary developments Full Product DetailsAuthor: John R. Sabin (Professor of Physics and Chemistry Emeritus, University of Florida, and Adjungeret Professor, University of Southern Denmark) , Erkki J. Brändas (Department of Quantum Chemistry, Angstrom Laboratory, Uppsala University, Uppsala, Sweden)Publisher: Elsevier Science Publishing Co Inc Imprint: Academic Press Inc Edition: 51st edition Volume: 51 Dimensions: Width: 16.50cm , Height: 2.50cm , Length: 24.00cm Weight: 0.830kg ISBN: 9780120348510ISBN 10: 0120348519 Pages: 332 Publication Date: 27 December 2006 Audience: Professional and scholarly , Professional & Vocational Format: Hardback Publisher's Status: Out of Print Availability: In Print ![]() Limited stock is available. It will be ordered for you and shipped pending supplier's limited stock. Table of Contents1. The Usefulness of Exponential Wave Function Expansions Employing One- and Two-Body Cluster Operators in Electronic Structure Theory: The Extended and Generalized Coupled-Cluster Methods (P.-D. Fan, P. Piecuch). 2. Angular Momentum Diagrams (P. Wormer, J. Paldus). 3. Chemical Graph Theory – The Mathematical Connection (I. Gutman). 4. Atomic Charges via Electronegativity Equalization: Generalizations and Perspectives (A. Oliferenko). 5. Fast Padé Transform for Exact Quantification of Time Signals in Magnetic Resonance Spectroscopy (D. Belkic). 6. Probing the Interplay between Electronic and Geometric Degrees-of-Freedom in Molecules and Reactive Systems (R. Nalewajski).ReviewsAuthor InformationI was born in Springfield, Mass, and Educated at Williams College (BA) and the University of New Hampshire (PhD). Following that, I was a postdoctoral at Uppsala University in Sweden, and at Northwestern University in Evanston. For the past four decades, I have worked in the Quantum Theory Project, Department of Physics, at the University of Florida. My interests have always been in the theory of molecular electronic structure. More recently, I have been working on the interaction of fast particles, mostly protons and alpha particles, with proto-biological molecules, in terms of the transfer of energy from the projectile to the molecular target, and the outcome of that energy transfer. Such energy transfer is primarily electronic, and the initial electronic excitation results in target electronic and vibrational excitation, ionization, fragmentation, charge exchange, and other processes. The study of these processes, known as stopping power, has applications in fields from microelectronics to tumor therapy. The investigations are interesting and continue. Tab Content 6Author Website:Countries AvailableAll regions |