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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 limita

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Book ID Asin: B008CNK070
Book Title: Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics
Book Author: Errol G. Lewars
Book Format and Price:
Book Format Name: eTextbook
Book Format Price: $23.04-$66.99
Book Format Name: Hardcover
Book Format Price: $252.75
Book Format Name: Paperback
Book Format Price: $72.16-$95.15
Book Price: $60.79
Book Category: Books, Science & Math, Chemistry and unknown
Book Rating: 3 ratings

Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics by Errol G. Lewars Book Review

Name: .
Rating: 5.0 out of 5 stars
Title: Very helpful book to start computational chemistry
Date: Reviewed in the United States 🇺🇸 on July 8, 2022
Review: Highly recommended who wants to start computational chemistry with a focus on molecular mechanics and quantum computational methods

Name: Ken from Doylestown
Rating: 5.0 out of 5 stars
Title: Good Introductory Text
Date: Reviewed in the United States 🇺🇸 on March 22, 2015
Review: If you are looking for a book that gives you all the basics in modern computational chemistry without all the extensive mathematics, this is the book for you. The quantum mechanics that is required by this book is minimal. If you have a course in quantum mechanics in physical chemistry such as that in Peter Atkins' "Physical Chemistry" and basic knowledge of variational method and perturbation theory, this is all you need to understand this book. . Quantum mechanics such as that presented in Atkins' "Molecular Quantum Mechanics" or Levine's "Quantum Chemistry" is helpful but not essential. You do need a good understanding of mathematical techniques such multivariable calculus, Lagrange multiplier and basic linear Algebra. The technique of Lagrange multiplier is used repeatedly to derive some of the important equations. It is basically a mathematical technique that is used to determine an extremum value of a function under a constraint. Modern computational chemistry is full intimidating acronyms such as MM3, HMO, EHMO, RHF, UHF, cc-pVTZ, INDO, AM3, MP2/6-31G*, B3LYP, HGGA and CAS. This book explains them all. It is also full of illustrative examples.

Modern computational technqiues such as molecular mechanics, Huckel and Extended Huckel molecular orbital theory, semi-empirical methods that were pioneered by John Pople and Michael J.S. Dewar, ab-initio methods (such as Hartree Fock and Moller Plesset) and density functional theory are well covered in this book. The author carries out actual calculations on simple system such as protonated helium to illustrate the principles of some of mathematics discussed in the text. The mathematics is presented in a step by step manner. The strengths and weaknesses of each method are discussed throughout the text and illustrate with many interesting examples of organic molecules. Exercise at the end of each chapter very informative and challenging. Some of them are philosophical.

There are quite a few good texts on computational chemistry. These include those by Andrew Leach " Molecular Modelling, Principles and Applications" and Frank Jensen, "Introduction to Computational Chemistry". These books, especially the latter, are by far more mathematical than this one. This book serves as a bridge from elementary quantum chemistry to more advanced computational chemistry books. Highly recommended.