附註:Includes bibliographical references and index.
1: An outline of what computational chemistry is all about -- 2: The concept of the potential energy surface -- 3: Molecular mechanics -- 4: Introduction to quantum mechanics in computational chemistry -- 5: Ab initio calculations -- 6: Semiempirical calculations -- 7: Density functional calculations -- 8: Literature, software, books and websites -- References -- Index.
摘要: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 Hckel 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.
