Computational chemistry : introduction to the theory and applications of molecular and quantum mechanics

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.

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.

Computational Chemistry is an invaluable tool for teaching and research 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 Huckel 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 An Outline of What Computational Chemistry is All About....Pages 1-7 The Concept of the Potential Energy Surface....Pages 9-41 Molecular Mechanics....Pages 43-79 Introduction to Quantum Mechanics in Computational Chemistry....Pages 81-158 Ab initio Calculations....Pages 159-337 Semiempirical Calculations....Pages 339-379 Density Functional Calculations....Pages 385-445 Literature, Software, Books and Websites....Pages 447-462 This Work Provides An Overview Of Computational Chemistry, Explaining The Basic Underlying Theory At A Meaningful Level That Is Not Beyond Beginners. The Large Number Of References Should Make This Book Useful Not Only To Undergraduates But Also To Graduate Students And Researchers.