Quantum Chemistry

Quantum Chemistry
Author: Hinne Hettema
Publisher: World Scientific
Total Pages: 522
Release: 2000
Genre: Technology & Engineering
ISBN: 9789812795762

Chemical physics is presently a very active field, where theoretical computation and accurate experimentation have led to a host of exciting new results. Among these are the possibility of state-to-state reactive scattering, the insights in non-adiabatic chemistry, and, from the computational perspective, the use of explicitly correlated functions in quantum chemistry. Many of these present-day developments use ideas, derivations and results that were obtained in the very early days of quantum theory, in the 1920s and 1930s. Much of this material is hard to study for readers not familiar with German. This volume presents English translations of some of the most important papers. The choice of material is made with the relevance to present-day researchers in mind. Included are seminal papers by M. Born and J.R. Oppenheimer, J. von Neurmann and E. Wigner, E.A. Hylleraas, F. London, F. Hund, H.A. Kramers, R. de L. Kronig and F. Huckel, among others.

Quantum Chemistry: Classic Scientific Papers

Quantum Chemistry: Classic Scientific Papers
Author: Hinne Hettema
Publisher: World Scientific
Total Pages: 520
Release: 2000-03-24
Genre: Science
ISBN: 981449853X

Chemical physics is presently a very active field, where theoretical computation and accurate experimentation have led to a host of exciting new results. Among these are the possibility of state-to-state reactive scattering, the insights in non-adiabatic chemistry, and, from the computational perspective, the use of explicitly correlated functions in quantum chemistry. Many of these present-day developments use ideas, derivations and results that were obtained in the very early days of quantum theory, in the 1920s and 1930s.Much of this material is hard to study for readers not familiar with German. This volume presents English translations of some of the most important papers. The choice of material is made with the relevance to present-day researchers in mind. Included are seminal papers by M Born and J R Oppenheimer, J von Neumann and E Wigner, E A Hylleraas, F London, F Hund, H A Kramers, R de L Kronig and F Hückel, among others.

Introduction to Quantum Mechanics with Applications to Chemistry

Introduction to Quantum Mechanics with Applications to Chemistry
Author: Linus Pauling
Publisher: Courier Corporation
Total Pages: 500
Release: 2012-06-08
Genre: Science
ISBN: 0486134938

Classic undergraduate text explores wave functions for the hydrogen atom, perturbation theory, the Pauli exclusion principle, and the structure of simple and complex molecules. Numerous tables and figures.

Problems and Solutions in Quantum Chemistry and Physics

Problems and Solutions in Quantum Chemistry and Physics
Author: Charles S. Johnson
Publisher: Courier Corporation
Total Pages: 750
Release: 2013-01-18
Genre: Science
ISBN: 0486151530

Unusually varied problems, with detailed solutions, cover quantum mechanics, wave mechanics, angular momentum, molecular spectroscopy, scattering theory, more. 280 problems, plus 139 supplementary exercises.

Modern Quantum Chemistry

Modern Quantum Chemistry
Author: Attila Szabo
Publisher: Courier Corporation
Total Pages: 484
Release: 2012-06-08
Genre: Science
ISBN: 0486134598

This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.

Quantum Mechanics in Chemistry

Quantum Mechanics in Chemistry
Author: George C. Schatz
Publisher: Courier Corporation
Total Pages: 386
Release: 2012-04-30
Genre: Science
ISBN: 0486136728

Advanced graduate-level text looks at symmetry, rotations, and angular momentum addition; occupation number representations; and scattering theory. Uses concepts to develop basic theories of chemical reaction rates. Problems and answers.

Quantum Chemistry

Quantum Chemistry
Author: Ajit Thakkar
Publisher: Morgan & Claypool Publishers
Total Pages: 134
Release: 2017-10-03
Genre: Science
ISBN: 1681746387

This book provides non-specialists with a basic understanding ofthe underlying concepts of quantum chemistry. It is both a text for second or third-year undergraduates and a reference for researchers who need a quick introduction or refresher. All chemists and many biochemists, materials scientists, engineers, and physicists routinely user spectroscopic measurements and electronic structure computations in their work. The emphasis of Quantum Chemistry on explaining ideas rather than enumerating facts or presenting procedural details makes this an excellent foundation text/reference. The keystone is laid in the first two chapters which deal with molecular symmetry and the postulates of quantum mechanics, respectively. Symmetry is woven through the narrative of the next three chapters dealing with simple models of translational, rotational, and vibrational motion that underlie molecular spectroscopy and statistical thermodynamics. The next two chapters deal with the electronic structure of the hydrogen atom and hydrogen molecule ion, respectively. Having been armed with a basic knowledge of these prototypical systems, the reader is ready to learn, in the next chapter, the fundamental ideas used to deal with the complexities of many-electron atoms and molecules. These somewhat abstract ideas are illustrated with the venerable Huckel model of planar hydrocarbons in the penultimate chapter. The book concludes with an explanation of the bare minimum of technical choices that must be made to do meaningful electronic structure computations using quantum chemistry software packages.

Reviews in Computational Chemistry, Volume 17

Reviews in Computational Chemistry, Volume 17
Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
Total Pages: 431
Release: 2003-05-08
Genre: Science
ISBN: 0471458813

Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Advances in Quantum Chemistry

Advances in Quantum Chemistry
Author:
Publisher: Academic Press
Total Pages: 347
Release: 2009-03-14
Genre: Science
ISBN: 0080887856

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. - Publishes articles, invited reviews and proceedings of major international conferences and workshops - Written by leading international researchers in quantum and theoretical chemistry - Highlights important interdisciplinary developments

Advances in Quantum Chemical Topology Beyond QTAIM

Advances in Quantum Chemical Topology Beyond QTAIM
Author: Juan I. Rodriguez
Publisher: Elsevier
Total Pages: 570
Release: 2022-12-06
Genre: Science
ISBN: 0323908926

Advances in Quantum Chemical Topology Beyond QTAIM provides a complete overview of the field, starting with traditional methods and then covering key steps to the latest state-of-the-art extensions of QTAIM. The book supports researchers by compiling and reviewing key methods, comparing different algorithms, and providing computational results to show the efficacy of the approaches. Beginning with an introduction to quantum chemistry, QTAIM and key extensions, the book goes on to discuss interacting quantum atoms and related energy properties, explores partitioning methods, and compares algorithms for QTAIM. Partitioning schemes are them compared in more detail before applications are explored and future developments discussed. Drawing together the knowledge of key authorities in the area, this book provides a comprehensive, pedogeological guide to this insightful theory for all those interested in modelling, exploring and understanding molecular properties. - Provides a contemporary review of the extensions and application of QTAIM methods - Compiles all extensions of QTAIM in one place for easy reference - Includes a chapter with an Introduction to Quantum Chemistry - Presents complex information at a level accessible to those engaged in theoretical/computational chemistry