Free download Computational Chemistry (4th Ed.) Introduction to the Theory and Applications of Molecular and Quantum Mechanics by Errol G. Lewars in pdf.
As might be inferred from the word Introduction, the purpose of this book, like that of previous editions, 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 Schrödinger equation and its elegant taming with matrix methods to give energy levels and molecular orbitals.
All the needed linear algebra is explained. No attempt is made to prove that molecular orbitals are vectors in Hilbert space or that a finite-dimensional inner-product space must have an orthonormal basis. The fundamental techniques of computational chemistry are molecular mechanics, ab initio, semiempirical, and density functional methods.
Computational chemistry is more accessible than ever. Hardware has become cheaper than it was even a few years ago, and powerful programs once available only for expensive workstations now run well on inexpensive personal computers.
The actual use of a program is best explained by its manuals and by books written for a specific program, and the directions for setting up the various computations are not given here. Information on various programs is provided in Chap. Read the book, get some programs and go out and do computational chemistry. You may make mistakes, but they are unlikely to put you in the same kind of danger that a mistake in a wet lab might.
Contents
- An Outline of What Computational Chemistry Is All About
- The Concept of the Potential Energy Surface
- Molecular Mechanics
- Introduction to Quantum Mechanics in Computational Chemistry
- Ab Initio Calculations
- Semiempirical Calculations
- Density Functional Calculations
- Some “Special” Topics: (8.1) Solvation, (8.2) Singlet Diradicals, and (8.3) a Note on Heavy Atoms and Transition Metals
- Selected Literature Highlights, Books, Websites, Software, and Hardware
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