Lectures On Chemical Bonding And Quantum Chemistry

The concept of a chemical bond evolved from a variety of experimental observations. It became useful to understand, at times even predict, the molecular structure, reactivity and mechanism of chemical reactions. Every aspect of the concept of bonding received a quantitative interpretation from the advent of quantum mechanics and its application to chemistry.In Lectures on Chemical Bonding and Quantum Chemistry the reader will find a comprehensive discourse on the basic interpretation of the chemical bond as well as current understanding in terms of a 'dancing' molecule that not only travels, rotates and pulsates around an equilibrium molecular structure, but also interacts and collides with other molecules, thereby transferring linear and angular momentum characteristics and adjusting total energies. One will also find a thorough survey of quantum mechanical methodologies for calculation of molecular characteristics in specific states and their changes under spectroscopic transitions, tunneling, electron and proton transfer phenomena, and so on. Guides to more advanced levels of theory are also provided.

This book is a presentation of a qualitative theory of chemical bonding, stressing the physical processes which occur on bond formation. It differs from most (if not all) other books in that it does not seek to “rationalise” the phenomena of bonding by a series of mnemonic rules. A principal feature is a unified and consistent treatment across all types of bonding in organic, inorganic, and physical chemistry. Each chapter has an Assignment Section containing “problems” which might be usefully attempted to improve the understanding of the new material in that chapter. The new edition has had several appendices added which give support to concepts which, if included in the main text, would have hindered the main thrust of the presentation. These new appendices are an attempt to clarify oversights and errors which have been tacitly ignored and which have now become part of the conventional wisdom.

The Sixth International Congress on Quantum Chemistry convened at the Campus of the Hebrew University. Jerusalem. Israel. on August 22-25. 1988. The International Congresses on Quantum Chemistry are held under the auspices of the International Academy of Quantum Molecular Science. Previous International Congresses on Quantum Chemistry were held in France. Japan, the United States, Sweden and Canada. These prestigious meetings provided a central contribution to the important modern area of theoretical chemistry. The major goals of the Sixth International Congress on Quantum Chemistry were: A) To provide an overview of recent novel developments. advances and directions of research in the broad area of quantum molecular sciences. B) To establish strong interaction between the theoretical discipline of quantum molecular sciences and experiment. The general topics of the Sixth International Congress were: a) Molecular Quantum Mechanics b) Many-Body Theory of Molecular Structure c) Intermolecular Forces d) Complexes and Clusters e) Molecular Spectroscopy f) Intramolecular Dynamics g) Chemical Reactions h) Molecular Dynamics Simulations i) Condensed-Phase Chemistry j) Surface Phenomena and Catalysis k) Quantum Biochemistry 1) Biophysics The format of the Sixth International Congress consisted of plenary lectures. symposia and poster sessions. In the opening session of the Congress. commemorative addresses were delivered in honoured memory of the late Louis de Broglie and the late Robert S. Mulliken. Nobel Prize Laureates and Members of the International Academy of Quantum Molecular Science. A com memorative symposium was devoted to the honoured memory of the late Massimo Simonetta.

"Quantum Chemistry" is the course material of a European Summer School in Quantum Chemistry, organized by Bj|rn O. Roos. It consists of lectures by outstanding scientists who participate in the education of students and young scientists. The book has a wider appeal as additional reading for University courses. Contents: P.-A. Malmquist: Mathematical Tools in Quantum Chemistry J. Olsen: The Method of Second Quantization P.R. Taylor: Molecular Symmetry and Quantum Chemistry B.O. Roos: The Multiconfigurational (MC) Self-Consistent Field (SCF) Theory P.E.M. Siegbahn: The Configuration Interaction Method T. Helgaker: Optimization of Minima and Saddle Points P.R. Taylor: Accurate Calculations and Calibration U. Wahlgren: Effective Core Potential Method

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 had pre"ious training in quantum mechanics. The text comprises three major parts. It begins with an exposition of the fundamental ideas. In this section the principles are reviewed from which de Broglie developed his mechanics; this allows the book to be read by chemistry majors and freshmen alike. However, we believe that it may also be of interest to university-and college teachers who must include certain aspects of quantum chemistry into their courses while being insufficiently familiar with the subject. It may even be of interest to science teachers in secondary schools. Finally, having been a witness to the evolution of these notions for over a quarter of a century, we present certain concepts from a particular point of view which might prove attractive to chemists of all kinds, perhaps even quantum chemists. The second, more technical part summarizes the methods of constructing wave functions that describe the electrons in molecules. This section can only be fully appreciated by those readers who are familiar with some aspects of the algorithms used in quantum mechanics.

Principles of Quantum Chemistry focuses on the application of quantum mechanics in physical models and experiments of chemical systems. This book describes chemical bonding and its two specific problems — bonding in complexes and in conjugated organic molecules. The very basic theory of spectroscopy is also considered. Other topics include the early development of quantum theory; particle-in-a-box; general formulation of the theory of quantum mechanics; and treatment of angular momentum in quantum mechanics. The examples of solutions of Schroedinger equations; approximation methods in quantum chemistry; symmetry in chemistry; and molecular-orbital theory are also covered. This publication is recommended for students taking undergraduate and graduate courses in quantum chemistry.

Chemistry is a subject that many students with differing goals have to tackle. This unique general chemistry textbook is tailored to more mathematically-oriented engineering or physics students. The authors emphasize the principles underlying chemistry rather than chemistry itself and the almost encyclopedic completeness appearing in a common textbook of general chemistry is sacrificed for an emphasis to these principles. Contained within 300 pages, it is suitable for a one-semester course for students who have a strong background in calculus. Over 200 problems with answers are provided so that the students can check their progress.