Quantum mechanics embraces the behaviour of all known forms of matter, including the atoms and molecules from which we, and all living organisms, are composed. Molecular Quantum Mechanics leads us through this absorbing yet challenging subject, expl…
For one-term, advanced undergraduate or beginning graduate level courses in Quantum Chemistry.This textbook is designed to provide an integrated approach to the conceptual development of quantum chemistry and its application to current research ques…
E = mc2 and the Periodic Table ...RELATIVISTIC EFFECTS IN CHEMISTRY This century's most famous equation, Einstein's special theory of relativity, transformed our comprehension of the nature of time and matter. Today, making use of the theory in a re…
The first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been considered difficult to learn. Accessible to any reader with a background i…
The present text is a rational analysis of the concept of the chemical bond by means of the principles of wave mechanics. The discussion of the material has been arranged so as to render its main content comprehensible for readers who may not have h…
Volume 2 of the 5-volume Quantum Nanochemistry presents in a balanced manner the fundamental and advanced concepts, principles, and models as well as their first and novel combinations and applications in quantum (physical) and chemical theory of at…
The first edition of this book, published in 1994, provided an exposition of the LAPW method and its relationship with other electronic structure approaches, especially Car-Parrinello based planewave methods. Since publication of that book, the LAPW…
This text presents a rigorous mathematical account of the principles of quantum mechanics, in particular as applied to chemistry and chemical physics. Applications are used as illustrations of the basic theory. The first two chapters serve as an int…
The second volume of this treatise lS concerned with three important problems: a) environmental effects b) reaction mechanisms c) photochemical processes An important paper is devoted to the solvation problem. The local field representation of surro…
The present volume contains the text of the invited lectures presented at the Symposium on Many Body Methods in Quantum Chemistry, held on the campus of Tel Aviv University in August 1988. The Symposium was a satellite meeting of the Sixth Internati…
This book is designed to help the non-specialist user of spectroscopic measurements and electronic structure computations to achieve a basic understanding of the underlying concepts of quantum chemistry. The book can be used to teach introductory qu…
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 an…
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 progr…
These two volumes collect thirty-eight selected papers from the scientific contributions presented at the Fourth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IV), held in Marly-le-Roi (France) in April 22-27, 1999. A total of…
This book describes atomic orbitals at a level suitable for undergraduates in chemistry. The mathematical treatment is brought to life by many illustrations rendered from mathematical functions (no artists' impressions), including three-dimensional…
Advances 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 in…
Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field one that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed r…
Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed revie…
This book delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO method…
The major goals of quantum chemistry include increasing the accuracy of the results for small molecular systems and increasing the size of large molecules that can be processed, which is limited by scaling considerations-the computation time increas…
This new 5-volume set presents in a balanced yet progressive manner the fundamental and advanced concepts, principles, and models of quanta, atoms, molecules, solids, and crystal and chemical-biological interaction in cells. It also addresses the fi…
These two volumes collect forty-four selected papers from the scientific contributions presented at the Third European Workshop on Quantum Systems in Chemistry and Physics, held in Granada (Spain), April 19-22, 1998. Ninety-nine scientists from Bulg…
These two volumes together comprise forty papers coming from the most outstanding contributions to the third European Quantum Systems in Chemistry and Physics Workshop held in Granada, Spain (1997). These books cover a very broad spectrum of scienti…
Per-Olov Loewdin'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 concept…
The best way to understand chemical bonding may be to take a view appropriate to each individual system, a view which may be quite different for various systems. Sometimes two very different views are appropriate for the same system, and then the co…
This book provides a comprehensive account, from first principles, of the methods of numerical quantum mechanics, beginning with formulations and fundamental postulates. The development continues with that of the Hamiltonian and angular momentum ope…
The* simplest picture of an atom, a molecule or a solid is the picture of its distribution of charge. It is obtained by specifying the positions of the atomic nuclei and by showing how the density, p(E), of the electronic charge-cloud varies from pl…
Im Jahr 1937 erschienen die ersten Lehrbucher des damals noch sehr jungen Fachgebiets der Quantenchemie, beide geschrieben von Hans Hellmann (1903-1938). Im Gegensatz zu anderen fruhen Werken zu diesem und nah verwandten Fachgebieten, wie den Bucher…
Introduction to the Fast Multipole Method introduces the reader to the theory and computer implementation of the Fast Multipole Method. It covers the topics of Laplace's equation, spherical harmonics, angular momentum, the Wigner matrix, the additio…
Over the past several decades there have been major advances in our ability to computationally evaluate the electronic structure of inorganic molecules, particularly transition metal systems. This advancement is due to the Moore's Law increase in co…
As a spectroscopic method, Nuclear Magnetic Resonance (NMR) has seen spectacular growth over the past two decades, both as a technique and in its applications. Today the applications of NMR span a wide range of scientific disciplines, from physics t…
This book is an outcome of the International Workshop on Electronic Density Functional Theory, held at Griffith University in Brisbane, Australia, in July 1996. Density functional theory, standing as it does at the boundary between the disciplines o…
A comprehensive, practical examination of the basic principles and inner mechanics of matter ...Moving from pure principles to real applications, the Quantum Chemistry Workbook is a step-by-step study guide to the inner workings of nature's fundamen…
This treatment of molecular and atomic physics is primarily meant as a textbook. It is intended for both chemists and physicists. *It can be read without much knowledge of quantum mechanics or mathematics, since all such details are explained-. It h…
Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics,chemistry, and biology. With invited…
The evolution of a discipline at the intersection of physics, chemistry, and mathematics.Quantum chemistry-a discipline that is not quite physics, not quite chemistry, and not quite applied mathematics-emerged as a field of study in the 1920s. It wa…
Known for its solid presentation of mathematics, this bestseller is a rigorous but accessible introduction to both quantum chemistry and the math needed to master it. Quantum Chemistry, Seventh Edition covers quantum mechanics, atomic structure, and…
This book describes mixed classical and quantum theories of dynamical processes with a particular emphasis on molecular collisions. Purely quantum or purely classical approaches are inadequate for many systems. The quantum classical theory is import…
During the past few years, there has been dramatic progress in theoretical and computational studies of large molecules and local ized states in solids. Various semi-empirical and first-principles methods well known in quantum chemistry have been ap…
Molecular properties and reactions are controlled by electrons in the molecules. Electrons had been thought to be particles. Quantum mechanics showed that el- trons have properties not only as particles but also as waves. A chemical theory is requir…
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, and chemistry. With invited reviews written by leading internation…
The second edition of an established graduate text, this book complements the material for a typical advanced graduate course in quantum mechanics by showing how the underlying classical structure is reflected in quantum mechanical interference and…
The only authoritative reference source on the propagator concept, now thoroughly revised and updated Much has changed in the study of quantum and theoretical chemistry since the publication of the first edition of Propagators in Quantum Chemistry.…
The first volume of Lecture Notes in Quantum Chemistry (Lecture Notes in Chemistry 58, Springer Verlag, Berlin 1992) contained a compilation of selected lectures given at the two first European Summer Schools in Quantum Chemistry (ESQC), held in sou…
This book is based on a one-semester course for advanced undergraduates specializing in physical chemistry. I am aware that the mathematical training of most science majors is more heavily weighted towards analysis - typ- ally calculus and different…
The chapters in this monograph are contributions from the Advances in Quantum Monte Carlo symposium held at Pacifichem 2010, International Chemical Congress of Pacific Basin Societies. The symposium was dedicated to celebrate the career of James B.…
Still a best-selling text after a remarkable twenty-four years in print, Don McQuarrie has updated his landmark Quantum Chemistry into a keenly anticipated second edition. Perhaps the biggest change in the years since the first edition appeared is t…