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Computational Chemistry Introduction to the Theory and Applications Molecular and Quantum Mechanics pdf

Computational Chemistry Introduction to the Theory and Applications Molecular and Quantum Mechanics by by Errol Lewars pdf

Computational Chemistry Introduction to the Theory and Applications Molecular and Quantum Mechanics by by Errol Lewars pdf free download. The purpose of this book is to teach the basics of the core concepts and methods of computational chemistry. Some fundamental concepts are the idea of a potential energy surface, the mechanical picture ofa 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 matrix algebrais explainedbefore it isused.The fundamental methods of computational chemistry are molecular mechanics, ab initio, semiempirical, and density functional methods. Molecular dynamics and Monte Carlo methods areonly mentioned; whiletheseare important, they utilize fundamental concepts and methods treated here.

Computational Chemistry Introduction to the Theory and Applications Molecular and Quantum Mechanics by by Errol Lewars pdf

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 hopeit will be useful to anyone who wants to learn enough about the subject to start reading the literature and to startdoing 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 show that molecular orbitals are vectors in Hilbert space, or that a finite-dimensional inner-product space must have an orthonormal basis), and the only sections that the non specialist may justifiably view with some trepidation are the (outlined) derivation of the Hartree–Fock and, to a lesser extent, the 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.

Computational Chemistry Introduction to the Theory and Applications Molecular and Quantum Mechanics by by Errol Lewars pdf

Computational Chemistry Introduction to the Theory and Applications Molecular and Quantum Mechanics by by Errol Lewars pdf


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