Applied Quantum Chemistry [antikvár]

PREFACE This book is based on an earlier version: "Alkalmazott kvantumkémia" (Applied Quantum Chemistry) published in Hungarian in 1979 by Műszaki Könyvkiadó (Budapest). One of its main goals is to show that basic principles and equations of quantum mechanics can be applied to a vast variety of problems concerning molecular structure and chemical reactions. Since we discuss a very large number of examples and applications, not only quantum chemists but structural chemists, spectroscopists, theoretical organic chemists and biochemists may find the book useful as a general overview of the practical aspects of theoretical chemistry. We hope that graduate students can use the book also with success. A more or less deductive treatment is given: starting from the numerically accurate solutions of the Schrödinger equation we approach gradually to more general, qualitative concepts. While such concepts can rarely be deduced exactly from the basic equations of quantum chemistry they play an outstanding role in understanding nature; therefore we discussed them with special care. We had to reconcile the physicist's and chemist's ways of thinking which is by no means simple. Therefore, we had to make some compromises, especially by avoiding more detailed analyses and making the text sometimes extremely terse. This was imperative since the extent of the book is limited. However, we cited numerous papers and books from the relevant literature. These may help the interested reader to pick up more information on a specific topic. A further compromise is that Part One, dealing with methods of quantum chemistry, cannot be considered as a didactic introduction—this can be found in numerous textbooks. It is rather an overview for those who have some experience in methods of quantum mechanics. It is our pleasure to express our gratitude to Dr. I. Mayer (Budapest) who took the trouble to read the manuscript very thoroughly. His suggestions and corrections allowed us to improve the final version considerably. We are grateful to those friends who made comments on some specific parts of the work: Profs E. Kőrös (Budapest), P. Mezey (Saskatoon), J. Tomasi (Pisa) and N. Trinajstic (Zagreb) The authors