Quantum Systems in Chemistry and Physics Part I

Quantum Systems in Chemistry and Physics Part I, 1st Edition

Quantum Systems in Chemistry and Physics Part I, 1st Edition,John Sabin,Michael Zerner,Erkki Brandas,R. McWeeny,Paul Grout MBE,J. Maruani,Y. Smeyers,S. Wilson,ISBN9780120348312

Advances in Quantum Chemistry

Sabin   &   Zerner   &   Brandas   &   McWeeny   &   Grout MBE   &   Maruani   &   Smeyers   &   Wilson   

P Lowden   

Academic Press



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Key Features

@introbul:Key Features
@bul:* Covers the following topics:
* Density matrices and density functional theory
* Electron correlation
* Relativistic effects
* Valence theory
* Nuclear motion
* Response theory
* Condensed matter
* Chemical reactions


The description of quantum systems is fundamental to an understanding of many problems in chemistry and physics. This volume records a representative slection of the papers delivered at the second European Workshop on Quantum Systems in Chemistry and Physics which was held at Jesus College, Oxford, April 6–9, 1997. The purpose of this international Workshop was to bring together chemists and physicists with a common interest--the quantum mechanical many-body problem--and to encourage collaboration and exchange of ideas on the fundamentals by promoting innovative theory and conceptual development rather than improvements in computatorial techniques and routine applications.


Researchers in quantum chemistry, mathematics, biology, and physics. Universities and industrial research and development groups working on biological molecules and new materials.

John Sabin

I 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.

Affiliations and Expertise

Quantum Theory Project, University of Florida, Gainesville, FL, USA

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Michael Zerner

Affiliations and Expertise

Quantum Theory Project, University of Florida, Gainesville, U.S.A.

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Erkki Brandas

Erkki Brändas was born in Tampere, Finland in July1940 and was, as a Finnish war child, transported to Sweden in February 1942, finally adopted by his Swedish parents and given Swedish citizenship in 1947. He received his FL (PhD) in 1969 and Doctor of Philosophy (habilitation) in 1972, both at Uppsala University. Except for guest professorships in USA, Germany, Israel, he spent his professional career in Uppsala employed as Assistant- Associate- and Full Professor from 1975 until retirement in 2007. In addition to serving as chairman of the department of Quantum Chemistry, he was appointed Executive Director of the Uppsala Graduate School Advanced Instrumentation and Measurement supervising the doctoral education of 35 PhD’s from 1997-2007. He has served on various international scientific and editorial boards, e.g. Wiley, Elsevier and Springer including the service as Editor-in-Chief for the International Journal of Quantum Chemistry, Series Editor of the Advances in Quantum Chemistry. He is the current President of the International Society for Theoretical Chemical Physics, since 15 years, chairing a variety of international congresses and other numerous meetings, schools and workshops. He has published over 260 articles and edited more than 50 books on fundamental theoretical chemical physics from research on atoms, molecules and solid-state physics to complex enough systems in biology - from the microscopic realm to the cosmological rank.

Affiliations and Expertise

Uppsala University, Sweden

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R. McWeeny

Affiliations and Expertise

Universita di pisa

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Paul Grout MBE


Affiliations and Expertise

Head of Medical Training, College of Search and Rescue Medicine, Furness General Hospital, Barrow in Furness, UK

J. Maruani

Affiliations and Expertise

Laboratoire De Chimie Physique, CNRS and UPMC

Y. Smeyers

Affiliations and Expertise

La Materia, CSIC

S. Wilson

Affiliations and Expertise

Rutherford Appleton Laboratory

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Quantum Systems in Chemistry and Physics Part I, 1st Edition

B.T. Sutcliffe, Quantum Systems in Chemistry and Physics: Some Hopes and Fears. R. McWeeny, Separability of Quantum Systems: A Density Matrix Approach. C. Valdemoro, M.P. de Lara-Castells, C. Perez-Romero, and L.M. Tel, The First Order Contracted Density Equations: Correlation Effects. Y.I. Delchev, A.I. Kuleff, R.L. Pavlov, and J. Maruani, A Consistent Calculation of Atomic Energy Shell Corrections: Strutinsky's Method in the Hartree-Fock-Roothaan Scheme. J. Mášik and I. Hubac, Multireference Brillouin-Wigner Coupled-Cluster Theory: Single-Root Approach. T. van Mourik, A.K. Wilson, K.A. Peterson, D.E. Woon, and T.H. Dunning, Jr., The Effect of Basis Set Superposition Error (BSSE) on the Convergence of Molecular Properties Calculated with the Correlation Consistent Basis Sets. I.G. Kaplan, Role of Electron Correlation in Non-Additive Forces and Ab Initio Model Potentials for Small Metal Cluster. D. Moncrieff and S. Wilson, Distributed Gaussian Basis Sets in Correlation Energy Studies: The Second Order Correlation Energy for the Ground State of the Hydrogen Molecule. J. Rychlewski, Explicitly Correlated Functions in Molecular Quantum Chemistry. J. Avery, Many-Electron Sturmians as an Alternative to the SCF-CI Method. C. Kozmutza and E. Tfirst, A Study of the Basis Set Superposition Effect in Weakly Interacting Systems: A Use of Localized Representation. E. Gianinetti, I. Vandoni, A. Famulari, and M. Raimondi, Extension of the SCF-MI Method to the Case of K Fragments One of Which is and Open Shell. T. Thorsteinsson and S. Rettrup, Parallelization of the CI Program PEDICI. A.S. Shalabi and S. Wilson, On the Convergence of the Many-Body Perturbation Theory Second-Order Energy Component for Negative Ions Using Systematically Constructed Basis Sets of Primitive Gaussian-Type Functions. U. Kaldor and E. Eliav, High-Accuracy Calculations for Heavy and Super-Heavy Elements. Subject Index.

Quotes and reviews

@from:Praise for the Series
@qu:"Quantum chemistry has emerged as a subject in its own right. The appearance of a review publication which surveys recent achievements in the field is therefore very appropriate and, when it has the quality of this volume, is most welcome."
@qu:"The juxtaposition of the oldest of quantum chemical studies, atomic structure, and one of the newest, quantum biology, highlights the importance of quantum theory in modern chemistry. Thus, having first opened the book in search of a particular article,the reader is stimulated to delve into fields of which he has but a superficial knowledge. In this way the book can be instrumental in broadening the interests and background of those who turn to it."
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