The Basics of Theoretical and Computational Chemistry

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This textbook does away with the classic, unimaginative approach and comes straight to the point with a bare minimum of mathematics -- emphasizing the understanding of concepts rather than presenting endless strings of formulae. It nonetheless covers all important aspects of computational chemistry, such as vector space theory - quantum mechanics - approximation methods - theoretical models - and computational methods. Throughout the chapters, mathematics are differentiated by necessity for understanding - fundamental formulae, and all the others. The former are explained step by step without omission, while the latter are given in the appendix for those readers who wish to delve into more complex mathematics. The reader will find the text a lucid and innovative introduction to theoretical and computational chemistry, with food for thought given at the end of each chapter in the shape of several questions that help develop understanding of the concepts. What the reader will not find in this book are condescending sentences such as, 'From (formula A) and (formula M) it is obvious that (formula Z)...' Bernd M. Rode is professor of theoretical and inorganic chemistry at the University of Innsbruck, Austria. He has taught theoretical chemistry at numerous universities in Asia, where he has also built up new computational chemistry institutions. He has authored nearly 400 scientific publications and obtained numerous honours and awards, among them three honorary doctoral degrees. His present research is focused on theory of liquids and solutions, but he also maintains an experimental group studying chemical evolution towards the origin of life. Thomas S. Hofer has graduated from a college of technology and obtained his PhD degree in chemistry at the University of Innsbruck in 2006. Since 2005, he has been working as assistant professor in theoretical chemistry at the University of Innsbruck. He has published 16 scientific articles, including two review articles. He has been awarded the Austrian nation-wide prize for outstanding studies. Michael Kugler obtained his secondary education in Tyrol and Upper Austria and is at present a graduate student of physics and chemistry at the University of Innsbruck.