This corrected second edition contains new material which includes
solvent effects, the treatment of singlet diradicals, and the
fundamentals of computaional chemistry.
"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 Hueckel 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.
General
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