Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics

by Errol G. Lewars

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

680 pages, Paperback

First published February 28, 2003

Reviews

[Rohit Goswami · Rating 5 out of 5]

4.5 rounded up.

The first five chapters are fantastic, 5 star stuff. The remaining chapters are a bit more of a contextual review. Given the sheer volume of the existing literature this is still very useful, if slightly more dry. Additionally, the later chapters, 7 onwards are not very rigorous, though that is a sacrifice made in order to provide a bird's eye view of the field. Would recommend reading during a commute, as I did.

The rounding up is purely because of the many attempts to cover the literature in an even handed manner. There are delightful examples of exact computational times, even though it must have been clear even then that such estimates are not future proof. The literature and narrative is enjoyable and no topic is glossed over too much. It is unfortunate that this work is dated in terms of the entire FOSS discussion, I would have preferred to do away with all mentions of Gaussian or Spartan.

[Martina · Rating 4 out of 5]

A great introduction into the world of quantum chemistry. It really demystified the methods and logic behind the computation processes for molecules and molecular complexes. However, computational chemistry in its foundation is not an easy subject, as one has to know quite a bit of quantum mechanics and atomic and molecular physics to be able to properly read and digest this book, but all in all, I warmly recommend it.