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Quantum Mechanics For Organic Chemists

Author: Howard Zimmerman

Publisher: Elsevier

Published: 2012-12-02

Total Pages: 226

ISBN-13: 0323159745

Quantum Mechanics for Organic Chemists is based on the author's first-year graduate course on quantum mechanics for Organic Chemistry majors. The book not only makes a gradual transition from elementary to advanced, but also tries an approach that allows students to have a more intuitive learning. The book covers concepts in quantum physics and topics such as the LCAO-MO Huckel Approach; group theory; and extensions, modifications, and applications of the Huckel approach. Also included in the book are the areas of three-dimensional treatments; polyelectron wave functions; the Slater determinant; and Pople's SCF equations. The text is recommended for graduate students of organic chemistry who would like to know more about the applications of quantum mechanics in their field. Quantum physicists who are interested in the field of organic chemistry would also find the book appealing.

Quantum Mechanics for Chemists

Author: David O. Hayward

Publisher: Royal Society of Chemistry

Published: 2002

Total Pages: 196

ISBN-13: 9780854046072

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This book is designed to provide chemistry undergraduates with a basic understanding of the principles of quantum mechanics.

Quantum Chemistry of Organic Compounds

Author: Vladimir I. Minkin

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 281

ISBN-13: 3642756794

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Chemistry is the science of substances (today we would say molecules) and their transformations. Central to this science is the complexity of shape and function of its typical representatives. There lies, no longer dependent on its vitalistic antecedents, the rich realm of molecular possibility called organic chemistry. In this century we have learned how to determine the three-dimensional structure of molecules. Now chemistry as whole, and organic chemistry in particular, is poised to move to the exploration of its dynamic dimension, the busy business of transformations or reactions. Oh, it has been done all along, for what else is synthesis? What I mean is that the theoretical framework accom panying organic chemistry, long and fruitfully laboring on a quantum chemical understanding of structure, is now making the first tentative motions toward building an organic theory of reactivity. The Minkin, Simkin, Minyaev book takes us in that direction. It incorporates the lessons of frontier orbital theory and of Hartree-Fock SCF calculations; what chemical physicists have learned about trajectory calculations of selected reactions, and a simplified treatment of all-important solvent effects. It is written by professional, accomplished organic chemists for other organic chemists; it is consistently even-toned in its presentation of contending approaches. And very much up to date. That this contemporary work should emerge from a regional university in a country in which science has been highly centralized and organic chemistry not very modern, invites reflection.

Computational Organic Chemistry

Author: Steven M. Bachrach

Publisher: John Wiley & Sons

Published: 2014-04-07

Total Pages: 653

ISBN-13: 1118291921

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The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.

Experimental Quantum chemistry

Author: Peter Hedvig

Publisher: Elsevier

Published: 2012-12-02

Total Pages: 534

ISBN-13: 0323146805

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Experimental Quantum Chemistry is a comprehensive account of experimental quantum chemistry and covers topics ranging from basic quantum theory to atoms and ions, photons, electrons, and positrons. Nuclei, molecules, and free radicals are also discussed. This volume is comprised of eight chapters and begins with an overview of the basic experiments and ideas leading to the development of quantum theory, with special emphasis on the problems of chemistry. The main properties of electromagnetic radiation are then considered, along with the most important relations of electrons and positrons in chemistry; the quantum theory of isolated atoms and ions; the structure of nuclei and the main applications to organic chemistry; and the chemical structure and reactivity of molecules. The theoretical and experimental aspects of interpreting free radical structures on the basis of the molecular orbital and valence bond theories are also explored. The final chapter is devoted to the chemistry of the organic solid state, paying particular attention to the structure and molecular mobilities of organic solids, collective crystal states (excitons, phonons, and polaritons), energy transfer processes, and reactions in the solid state. This book should be of interest to physicists and organic chemists.

Quantum Mechanics in Chemistry

Author: Jack Simons

Publisher: Oxford University Press on Demand

Published: 1997

Total Pages: 612

ISBN-13: 9780195082005

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Written for beginning graduate students and advanced undergraduates in all areas of chemistry, this text offers great flexibility. It is unique in that it combines both introductory and modern quantum chemistry in a single book. The introductory material is covered in less detail, allowing the instructor to extend the coverage into areas of greater importance, including introductions to molecular spectroscopy and chemical dynamics and a very thorough group of chapters on computational chemistry as applied to electronic structures. A large number of exercises, problems, and solutions, and a disk of text-related computer programs are also included, further enhancing the utility value of the text.

Basic Principles and Techniques of Molecular Quantum Mechanics

Author: Ralph E. Christoffersen

Publisher: Springer Science & Business Media

Published: 2013-03-08

Total Pages: 698

ISBN-13: 1468463608

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New textbooks at all levels of chemistry appear with great regularity. Some fields like basic biochemistry, organic reaction mechanisms, and chemical thermody namics are well represented by many excellent texts, and new or revised editions are published sufficiently often to keep up with progress in research. However, some areas of chemistry, especially many of those taught at the graduate level, suffer from a real lack of up-to-date textbooks. The most serious needs occur in fields that are rapidly changing. Textbooks in these subjects usually have to be written by scientists actually involved in the research which is advancing the field. It is not often easy to persuade such individuals to set time aside to help spread the knowledge they have accumulated. Our goal, in this series, is to pinpoint areas of chemistry where recent progress has outpaced what is covered in any available textbooks, and then seek out and persuade experts in these fields to produce relatively concise but instructive introductions to their fields. These should serve the needs of one semester or one quarter graduate courses in chemistry and biochemistry. In some cases, the availability of texts in active research areas should help stimulate the creation of new courses. New York, New York CHARLES R. CANTOR Preface This book is not a traditional quantum chemistry textbook. Instead, it represents a concept that has evolved from teaching graduate courses in quantum chemistry over a number of years, and encountering students with diverse backgrounds.

Computational Quantum Chemistry

Author: Joseph J W McDouall

Publisher: Royal Society of Chemistry

Published: 2015-11-09

Total Pages: 284

ISBN-13: 1782625860

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Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book. Dr McDouall has more than 25 years experience in theoretical chemistry; as a reader at the University of Manchester his research interests include the application of quantum chemical methods to the elucidation of chemical problems and the development and implementation of electronic structure methods that permit the accurate prediction of chemical structures and molecular properties.

Quantum Chemistry of Organic Compounds

Author: Vladimir I. Minkin

Publisher: Springer

Published: 1990-10-17

Total Pages: 270

ISBN-13: 9783540525301

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Neither Physics nor Chemistry

Author: Kostas Gavroglu

Publisher: MIT Press

Published: 2011-10-07

Total Pages: 367

ISBN-13: 0262297876

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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 was referred to by such terms as mathematical chemistry, subatomic theoretical chemistry, molecular quantum mechanics, and chemical physics until the community agreed on the designation of quantum chemistry. In Neither Physics Nor Chemistry, Kostas Gavroglu and Ana Simões examine the evolution of quantum chemistry into an autonomous discipline, tracing its development from the publication of early papers in the 1920s to the dramatic changes brought about by the use of computers in the 1970s. The authors focus on the culture that emerged from the creative synthesis of the various traditions of chemistry, physics, and mathematics. They examine the concepts, practices, languages, and institutions of this new culture as well as the people who established it, from such pioneers as Walter Heitler and Fritz London, Linus Pauling, and Robert Sanderson Mulliken, to later figures including Charles Alfred Coulson, Raymond Daudel, and Per-Olov Löwdin. Throughout, the authors emphasize six themes: epistemic aspects and the dilemmas caused by multiple approaches; social issues, including academic politics, the impact of textbooks, and the forging of alliances; the contingencies that arose at every stage of the developments in quantum chemistry; the changes in the field when computers were available to perform the extraordinarily cumbersome calculations required; issues in the philosophy of science; and different styles of reasoning.