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As might be inferred from the word Introduction, the purpose of this book is to teach the basics of the core concepts and methods of computational chemistry. This is a textbook, and no attempt has been made to please every reviewer by dealing with esoteric “advanced” topics. Some fundamental concepts are the idea of a potential energy surface, the mechanical picture of a molecule as used in molecular mechanics, and the Schro¨dinger equation and its elegant taming with matrix methods to give energy levels and molecular orbitals. All the needed matrix algebra is explained before it is used. The fundamental methods of computational chemistry are molecular mechanics, ab initio, semiempirical, and density functional methods. Molecular dynamics and Monte Carlo methods are only mentioned; while these are important, they utilize fundamental concepts and methods treated here. I wrote the book because there seemed to be no text quite right for an introductory course in computational chemistry suitable for a fairly general chemical audience; I hope it will be useful to anyone who wants to learn enough about the subject to start reading the literature and to start doing computational chemistry. There are excellent books on the field, but evidently none that seeks to familiarize the general student of chemistry with computational chemistry in the same sense that standard textbooks of those subjects make organic or physical chemistry accessible. To that end the mathematics has been held on a leash; no attempt is made to prove that molecular orbitals are vectors in Hilbert space, or that a finite-dimensional innerproduct space must have an orthonormal basis, and the only sections that the nonspecialist may justifiably view with some trepidation are the (outlined) derivation of the Hartree–Fock and Kohn–Sham equations. These sections should be read, if only to get the flavor of the procedures, but should not stop anyone from getting on with the rest of the book.
Content:-
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. Some “Special” Topics: Solvation, Singlet Diradicals, A Note on Heavy Atoms and Transition Metals
9. Selected Literature Highlights, Books, Websites, Software and Hardware
Answers
Index
Author Details
"Errol G. Lewars"
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