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This book serves as a self-study guide to familiarize users with the crucial language of modern chemistry science. It provides a background of electronic structure programs, and includes worked examples in problem solving and computer exercises. For computational chemists, materials scientists, and chemical engineers who want to learn more about their field without unnecessary complexity, detail, or formalism.
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Quantum mechanics, particularly quantum chemistry, is a crucial part of the language of modern chemical science. Terms such as pπ-dπ interaction, symmetry-forbidden reactions, bond-order/bond-energy relationships, hypervalency, and exchange repulsion are typical of those that arise in contemporary discussions of chemical structure and properties. This language is a powerful one with which the contemporary chemical scientist needs to be familiar.
The language starts with quantum mechanics, and that brings with it some formal and mathematical impediments. Most chemists do not intend to be theorists or even traditional physical chemists. For them, many of the niceties and formal elegances of quantum mechanics are really irrelevant, since their aim is a more utilitarian one: to use quantum chemistry to understand the molecular problems or the materials problems that arise in their own research and understanding. Within the past 15 years, the broad applicability and availability of appropriate modeling tools has made quantum chemical techniques part of the arsenal of most chemists. Indeed, more electronic structure calculations are published by people who do not call themselves physical chemists than by people who do!
Given this situation, we felt that it was appropriate to write a text focused on the language of quantum chemistry and the tools that it makes available. The approach is straightforward: It attempts to avoid all unnecessary complexity, detail, and formalism. The book is not written for theorists; rather, it is intended to allow all chemical scientists to become familiar with the language of quantum chemistry and with the use of many of its most important tools.
The book is designed to provide an integrated approach to the conceptual development of quantum chemistry and to its application in current research questions. It is intended to be modest and straightforward, easily completed in its entirety either in a one-semester formal course (at the advanced undergraduate or beginning graduate level) or as a self-study document that can be completed in about 50 hours of reading, problem solving, and computer exercises.
The in-chapter exercises are intended to demonstrate problem-solving methods. We recommend trying to solve them before looking at the solution that is given. (Answers, to odd-numbered exercises are provided in the appendix to this text. Full solutions are available to instructors by contacting Prentice Hall and requesting ISBN 0-13-015487-3.) The problems at the end of each chapter are of differing levels of difficulty; some (for example, Problems 2.12, 6.5, 8.8, 8.11,13.4, 14.11, and 15.6) contain important thematic material.
The computer exercises (especially those in Chapter 14) are an important part of the book, just as, to most chemists, computational applications are arguably the most important contribution of quantum chemistry. The methods discussed in Chapters 11,12, and 14 are available through the use of a large number of commercial and freeware codes. Such software permits the chemist to answer, more accurately and efficiently, many of the questions involving molecular structure and response that arise in understanding the behavior of molecules.
The book is intended for chemists, materials scientists, and chemical engineers who wish to learn the language of quantum chemistry and the computational methods that it provides. The volume can also serve as a bare-bones introduction for those who intend to pursue quantum chemistry more deeply, perhaps supplemented by some of the texts that are discussed in the bibliographies at the end of each chapter. Our more advanced book, Quantum Mechanics in Chemistry (Englewood Cliffs, NJ-Prentice Hall, 1993), is organized so that one can jump directly from Chapter 14 of the present book to Chapter 3 of that one, so as to provide enough material for an entire year's course on quantum chemistry.
It is our aim in this text to provide an introduction to quantum chemistry that can be used with ease (and, we hope, with some pleasure) by most chemists.
We are grateful to Margaret and to Nancy for allowing us to spend even more time than usual in the completion of this book, and to John Challice and his colleagues at Prentice Hall for inspiration in writing and help in assembling the book. We also thank Fred Northrup for the spectra in Chapter 15; Janet Goranson, who suffered through several nearly fatal wordprocessor upgrades, for her expert typing; our students, who suffered through several early versions -of the book, for their useful and challenging suggestions. We thank Brian Hoffman, Northwestern Unversity; John Head, University of Hawaii; W Vern Hicks, Jr., Northern Kentucky University; and Duane Swank, Pacific Lutheran University, for their careful review of the manuscript for this book.
Mark A. Ratner
George C. Schatz
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