A Chemist's Guide to Density Functional Theory
Author:   Wolfram Koch ,  Max C. Holthausen
Publisher:   Wiley-VCH Verlag GmbH
Edition:   2nd edition
ISBN:  

9783527303724


Pages:   313
Publication Date:   30 July 2001
Replaced By:   9783527306466
Format:   Paperback
Availability:   To order   Availability explained
Stock availability from the supplier is unknown. We will order it for you and ship this item to you once it is received by us.

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A Chemist's Guide to Density Functional Theory


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Author:   Wolfram Koch ,  Max C. Holthausen
Publisher:   Wiley-VCH Verlag GmbH
Imprint:   Blackwell Verlag GmbH
Edition:   2nd edition
Dimensions:   Width: 17.20cm , Height: 1.70cm , Length: 24.60cm
Weight:   0.620kg
ISBN:  

9783527303724


ISBN 10:   3527303723
Pages:   313
Publication Date:   30 July 2001
Audience:   Professional and scholarly ,  Professional & Vocational
Replaced By:   9783527306466
Format:   Paperback
Publisher's Status:   Active
Availability:   To order   Availability explained
Stock availability from the supplier is unknown. We will order it for you and ship this item to you once it is received by us.

Table of Contents

PART A: THE DEFINITION OF THE MODEL Elementary Quantum Chemistry Electron Density and Hole Functions The Electron Density as Basic Variable: Early Attempts The Hohenberg-Kohn Theorems The Kohn-Sham Approach The Quest for Approximate Exchange-Correlation Functionals The Basic Machinery of Density Functional Programs PART B: THE PERFORMANCE OF THE MODEL Molecular Structures and Vibrational Frequencies Relative Energies and Thermochemistry Electric Properties Magnetic Properties Hydrogen Bonds and Weakly Bound Systems Chemical Reactivity: Exploration of Potential Energy Surfaces

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Wolfram Koch and Max C. Holthausen are the authors of A Chemist's Guide to Density Functional Theory, 2nd Edition, published by Wiley.

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