Computational Quantum Chemistry: Molecular Structure and Properties In Silico: Volume 5 (Theoretical and Computational Chemistry Series) - Hardcover

McDouall, Joseph J W

9781849736084: Computational Quantum Chemistry: Molecular Structure and Properties In Silico: Volume 5 (Theoretical and Computational Chemistry Series)

Hardcover

ISBN 10: 1849736081 ISBN 13: 9781849736084

Verlag: Royal Society of Chemistry, 2013

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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.

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Walter Thiel studied chemistry at the University of Marburg (West Germany) from 1966 to 1971, where he subsequently obtained his doctorate with A. Schweig in 1973. After a post-doctoral stint at the University of Texas at Austin with M. J. S. Dewar (1973–1975), he obtained his habilitation from the University of Marburg in 1981. He was appointed Professor of Theoretical Chemistry at the University of Wuppertal (West Germany) in 1983 and Professor of Chemistry at the University of Zurich (Switzerland) in 1992. In 1987 he was a visiting professor at the University of California at Berkeley. Since 1999, he is a director at the Max Planck Institute for Coal Research in M�lheim an der Ruhr (Germany) and an honorary professor at the neighbouring University of D�sseldorf (Germany) since 2001.

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Computational Quantum Chemistry presents computational electronic structure theory as practiced 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 conventional chemistry education. This professional reference book provides a comprehensive guide to the field.

Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five sections, each covering a major aspect of the field and with its own introduction. Molecular properties and relativistic effects are also discussed. An appendix describes software packages and website for further reading to enhance the knowledge gained from the book.

Professor McDouall has more than 20 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.

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Computational Quantum Chemistry

Molecular Structure and Properties in Silico

By Joseph J W McDouall

The Royal Society of Chemistry

Chapter 1 Computational Quantum Chemistry, 
Chapter 2 Computational Electronic Structure Theory, 
Chapter 3 The Computation of Molecular Properties, 
Chapter 4 Understanding Molecular Wavefunctions, Orbitals and Densities, 
Chapter 5 Relativistic Effects and Electronic Structure Theory, 
Subject Index,

CHAPTER 1

Computational Quantum Chemistry

1.1 What Does Computational Quantum Chemistry Offer?

Computational quantum chemistry has been in development for almost nine decades. Its progress has been intimately linked to developments in computing hardware and technology. Today computational quantum chemistry provides a complementary way of investigating a wide range of chemistry. In particular it provides reliable information on molecular structures, molecular properties, reactions mechanisms and energetics. Detailed mechanistic questions can be addressed using the techniques of computational quantum chemistry. An advantage over traditional experimental techniques is that it provides a route to the study of chemical questions which may be experimentally difficult, or expensive, or dangerous. The purpose is always to answer a chemical question and in that sense computational quantum chemistry is the complement to experiment, either approach on its own is much less convincing. This complementarity of techniques is very familiar to chemists. For example, to determine a molecular structure a range of spectroscopies must be used and each provides a component of the overall picture. Now to these spectroscopies are added quantum chemical techniques that can provide further information.

Computational quantum chemistry is an elegant conjunction of chemistry, physics, mathematics and computer science. Chemistry defines the question. Physics defines the laws that are obeyed by the chemical system. Mathematics formulates a numerical representation of the problem. Computer science solves the mathematical model, yielding numbers that encapsulate physical significance. For example, does a particular alkylation reaction proceed more efficiently with the alkyl chloride or the corresponding iodide? To answer this question, at the simplest level, we could compute the geometries of the transition structures and reactants, from which we would obtain the activation energies and so determine which reaction should be more efficient. The insight gained from such numerical answers can lead to further questions. This often results in an iterative refinement of questions, answers and models, see Figure 1.1. By such a process our understanding of a chemical question deepens.

The historical development of quantum chemistry can be categorised into a number of eras. The earliest, first age of quantum chemistry, was characterised by computational results of a qualitative nature. These did much to help develop understanding of potential energy surfaces, geometries of molecules at equilibrium, reactive transition structures, and molecular orbital concepts. These insights were able to explain the physical origins of experimentally measured properties. The second age of quantum chemistry came about through the development of computer technology and accompanying developments in numerical algorithms. This enabled much more elaborate computations to be performed. In this second era, semi-quantitative agreement with experiment was already obt

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