Errol G. Lewars

Computational Chemistry (eBook, PDF)

Introduction to the Theory and Applications of Molecular and Quantum Mechanics

• Format: PDF

Produktbeschreibung

Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given:

- potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT).

Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.

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Produktdetails

• Verlag: Springer New York
• Seitenzahl: 471
• Erscheinungstermin: 8. Mai 2007
• Englisch
• ISBN-13: 9780306483912
• Artikelnr.: 44175930

Autorenporträt

Prof. Dr. E.G. Lewars Errol G. Lewars obtained his Ph.D. with Peter Yates at the University of Toronto, synthesizing "unnatural products", then worked with R. B. Woodward at Harvard on vitamin B12, and with J. F. King at the University of Western Ontario on organosulfur compounds. He is currently Professor of Chemistry at Trent University, Peterborough, Ontario, Canada. The development of methods which provided a realistic assessment of the properties of unknown compounds induced him to move into computational chemistry. His work "Computational Chemistry. An Introduction to the Theory and Applications of Molecular and Quantum Mechanics" (published by Kluwer, 2003) was named as CHOICE magazine's "Outstanding Academic Title" of 2004.

Inhaltsangabe

An Outline of What Computational Chemistry is All About.- The Concept of the Potential Energy Surface.- Molecular Mechanics.- Introduction to Quantum Mechanics in Computational Chemistry.- Ab Initio Calculations.- Semiempirical Calculations.- Density Functional Calculations.- Some "Special" Topics: (Section 8.1) Solvation, (Section 8.2) Singlet Diradicals, (Section 8.3) A Note on Heavy Atoms and Transition Metals.- Selected Literature Highlights, Books, Websites, Software and Hardware

Rezensionen

Selected by Choice magazine as an Outstanding Academic Title for 2017
"This third edition by Lewars (Trent Univ., Peterborough, Ontario, Canada) continues the excellent treatment of computational chemistry (i.e., molecular modeling). ... This is a thoroughly outstanding and motivational text. Summing Up: Essential. Upper-division undergraduates and above; faculty and professionals." (A. E. Viste, Choice, Vol. 54 (10), June, 2017)