A Chemist's Guide to Density Functional Theory,2nd Edition - ISBN: 3527303723


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		"Always and never are two words you should always remember never to use." - Wendell Johnson

	A Chemist's Guide to Density Functional Theory,2nd Edition
	by Wolfram Koch, Max C. Holthausen

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Product Details

Format: Paperback, 2nd ed., 314 pages

Edition: 2ND

Publisher: Wiley, John & Sons, Incorporated

ISBN: 3527303723

Release Date: Jan 7, 2001

From The Publisher
"Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particulary instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications. Users of DFT for structure, energy, and molecular property computations, as well as reaction mechanism studies, are guided to the optimum choices of the most effective methods. Well done!"
Paul von Rague Schleyer
"A conspicoous hole in the computational chemist's library is nicely filled by this book, which provides a wide-ranging and pragmatic view of the subject.[...It] should justifiably become the favorite text on the subject for practioneers who aim to use DFT to solve chemical problems."
J. F. Stanton, J. Am. Chem. Soc.
"The authors' aim is to guide the chemist through basic theoretical and related technical aspects of DFT at an easy-to-understand theoretical level. They succeed admirably."
P. C. H. Mitchell, Appl. Organomet. Chem.
"The authors have done an excellent service to the chemical community. [...] A Chemist's Guide to Density Functional Theory is exactly what the title suggests. It should be an invaluable source of insight and knowledge for many chemists using DFT approaches to solve chemical problems."
M. Kaupp, Angew. Chem.

Be the first to rate this book! Number of Reviews: 0

	Foreword	V
	Preface	VII
	Preface to the second edition	X
Part A	The Definition of the Model	1
1	Elementary Quantum Chemistry	3
1.1	The Schrodinger Equation	3
1.2	The Variational Principle	6
1.3	The Hartree-Fock Approximation	8
1.4	The Restricted and Unrestricted Hartree-Fock Models	13
1.5	Electron Correlation	14
2	Electron Density and Hole Functions	19
2.1	The Electron Density	19
2.2	The Pair Density	20
2.3	Fermi and Coulomb Holes	24
2.3.1	The Fermi Hole	25
2.3.2	The Coulomb Hole	27
3	The Electron Density as Basic Variable: Early Attempts	29
3.1	Does it Make Sense?	29
3.2	The Thomas-Fermi Model	30
3.3	Slater's Approximation of Hartree-Fock Exchange	31
4	The Hohenberg-Kohn Theorems	33
4.1	The First Hohenberg-Kohn Theorem: Proof of Existence	33
4.2	The Second Hohenberg-Kohn Theorem: Variational Principle	36
4.3	The Constrained-Search Approach	37
4.4	Do We Know the Ground State Wave Function in Density Functional Theory?	39
4.5	Discussion	39
5	The Kohn-Sham Approach	41
5.1	Orbitals and the Non-Interacting Reference System	41
5.2	The Kohn-Sham Equations	43
5.3	Discussion	47
5.3.1	The Kohn-Sham Potential is Local	47
5.3.2	The Exchange-Correlation Energy in the Kohn-Sham and Hartree-Fock Schemes	48
5.3.3	Do the Kohn-Sham Orbitals Mean Anything?	49
5.3.4	Is the Kohn-Sham Approach a Single Determinant Method?	50
5.3.5	The Unrestricted Kohn-Sham Formalism	52
5.3.6	On Degeneracy, Ensembles and other Oddities	55
5.3.7	Excited States and the Multiplet Problem	59
6	The Quest for Approximate Exchange-Correlation Functionals	65
6.1	Is There a Systematic Strategy?	65
6.2	The Adiabatic Connection	67
6.3	From Holes to Functionals	69
6.4	The Local Density and Local Spin-Density Approximations	70
6.5	The Generalized Gradient Approximation	75
6.6	Hybrid Functionals	78
6.7	Self-Interaction	85
6.8	Asymptotic Behavior of Exchange-Correlation Potentials	88
6.9	Discussion	89
7	The Basic Machinery of Density Functional Programs	93
7.1	Introduction of a Basis: The LCAO Ansatz in the Kohn-Sham Equations	93
7.2	Basis Sets	97
7.3	The Calculation of the Coulomb Term	102
7.4	Numerical Quadrature Techniques to Handle the Exchange-Correlation Potential	105
7.5	Grid-Free Techniques to Handle the Exchange-Correlation Potential	110
7.6	Towards Linear Scaling Kohn-Sham Theory	113
Part B	The Performance of the Model	117
8	Molecular Structures and Vibrational Frequencies	119
8.1	Molecular Structures	119
8.1.1	Molecular Structures of Covalently Bound Main Group Elements	119
8.1.2	Molecular Structures of Transition Metal Complexes	127
8.2	Vibrational Frequencies	130
8.2.1	Vibrational Frequencies of Main Group Compounds	131
8.2.2	Vibrational Frequencies of Transition Metal Complexes	135
9	Relative Energies and Thermochemistry	137
9.1	Atomization Energies	137
9.2	Atomic Energies	149
9.3	Bond Strengths in Transition Metal Complexes	157
9.4	Ionization Energies	163
9.5	Electron Affinities	166
9.6	Electronic Excitation Energies and the Singlet/Triplet Splitting in Carbenes	168
10	Electric Properties	177
10.1	Population Analysis	178
10.2	Dipole Moments	180
10.3	Polarizabilities	183
10.4	Hyperpolarizabilites	188
10.5	Infrared and Raman Intensities	191
11	Magnetic Properties	197
11.1	Theoretical Background	198
11.2	NMR Chemical Shifts	201
11.3	NMR Nuclear Spin-Spin Coupling Constants	209
11.4	ESR g-Tensors	211
11.5	Hyperfine Coupling Constants	211
11.6	Summary	214
12	Hydrogen Bonds and Weakly Bound Systems	217
12.1	The Water Dimer--A Worked Example	221
12.2	Larger Water Clusters	230
12.3	Other Hydrogen Bonded Systems	232
12.4	The Dispersion Energy Problem	236
13	Chemical Reactivity: Exploration of Potential Energy Surfaces	239
13.1	First Example: Pericyclic Reactions	240
13.1.1	Electrocyclic Ring Opening of Cyclobutene	241
13.1.2	Cycloaddition of Ethylene to Butadiene	243
13.2	Second Example: The S[subscript N]2 Reaction at Saturated Carbon	247
13.3	Third Example: Proton Transfer and Hydrogen Abstraction Reactions	249
13.3.1	Proton Transfer in Malonaldehyde Enol	249
13.3.2	A Hydrogen Abstraction Reaction	252
13.4	Fourth Example: H[subscript 2] Activation by FeO[superscript +] in the Gas Phase	255
	Bibliography	265
	Index	295

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Keywords
Science/Mathematics, Quantum Chemistry, Science, Chemistry - Physical & Theoretical, Research & Methodology