Valerio Magnasco

Methods of Molecular Quantum Mechanics (eBook, PDF)

An Introduction to Electronic Molecular Structure

• Format: PDF

Produktbeschreibung

Methods of Molecular Quantum Mechanics This advanced text introduces to the advanced undergraduate and graduate student the mathematical foundations of the methods needed to carry out practical applications in electronic molecular quantum mechanics, a necessary preliminary step before using commercial programmes to carry out quantum chemistry calculations. Major features of the book include: * Consistent use of the system of atomic units, essential for simplifying all mathematical formulae * Introductory use of density matrix techniques for interpreting properties of many-body systems * An introduction to valence bond methods with an explanation of the origin of the chemical bond * A unified presentation of basic elements of atomic and molecular interactions The book is intended for advanced undergraduate and first-year graduate students in chemical physics, theoretical and quantum chemistry. In addition, it is relevant to students from physics and from engineering sub-disciplines such as chemical engineering and materials sciences.

---

Dieser Download kann aus rechtlichen Gründen nur mit Rechnungsadresse in A, B, BG, CY, CZ, D, DK, EW, E, FIN, F, GR, HR, H, IRL, I, LT, L, LR, M, NL, PL, P, R, S, SLO, SK ausgeliefert werden.

Produktdetails

• Verlag: John Wiley & Sons
• Seitenzahl: 298
• Erscheinungstermin: 15. Oktober 2009
• Englisch
• ISBN-13: 9780470684542
• Artikelnr.: 37298691

Autorenporträt

Dr Valerio Magnasco, MRSC, is full Professor of Theoretical Chemistry at the University of Genoa, Italy, presently at the Department of Chemistry and Industrial Chemistry (DCCI) of the Faculty of Mathematical, Physical and Natural Sciences of the University. He is Member of the Royal Society of Chemistry (UK, RSC), the American Institute of Physics (US, AIP), the Physical Chemistry Division of the Italian Chemical Society (Italy, SCI), the Class of Sciences of Accademia Ligure di Scienze e Lettere (Italy, Genova). He is supervising a research group working on the theoretical study of atomic and molecular interactions, and is author or co-author of over 170 scientific papers mostly published on international journals, and of one book on Molecular Quantum Mechanics.

Inhaltsangabe

Preface 1 Principles 1.1 The Orbital Model 1.2 Mathematical Methods 1.3
Basic Postulates 1.4 Physical Interpretation of the Basic Principles 2
Matrices 2.1 Definitions and Elementary Properties 2.2 Properties of
Determinants 2.3 Special Matrices 2.4 The Matrix Eigenvalue Problem 3
Atomic Orbitals 3.1 Atomic Orbitals as a Basis for Molecular Calculations
3.2 Hydrogen-Like Orbitals (HAOs) 3.3 Slater-Type Orbitals (STOs) 3.4
Gaussian-Type Orbitals (GTOs) 4 The Variation Method 4.1 Variational
Principles 4.2 Non-Linear Parameters 4.3 Linear Parameters and the Ritz
Method 4.4 Applications of the Ritz Method 5 Spin 5.1 The Zeeman Effect 5.2
The Pauli Equations for 1-Electron Spin 5.3 The Dirac Formula for
N-Electron Spin 6 Antisymmetry of Many-Electron Wavefunctions 6.1
Antisymmetry Requirement and the Pauli Principle 6.2 Slater Determinants
6.3 Distribution Functions 6.4 Average Values of Operators 7 SCF
Calculations and Model Hamiltonians 7.1 Elements of Hartree-Fock Theory for
Closed Shells 7.2 Roothaan Formulation of the LCAO-MO-SCF Equations 7.3
Molecular SCF Calculations 7.4 Hückel Theory 7.5 A Model for the
1-Dimensional Crystal 8 Post-Hartree-Fock Methods 8.1 Configuration
Interaction (CI) 8.2 Multiconfiguration SCF 8.3 Møller-Plesset (MP) Theory
8.4 MP-R12 Method 8.5 CC-R12 Method 9.6 Density Functional Theory (DFT) 9
VB Theory and the Chemical Bond 9.1 The Born-Oppenheimer Approximation 9.2
The Hydrogen Molecule H2 9.3 The Origin of the Chemical Bond 9.3 Valence
Bond (VB) Theory and the Chemical Bond 9.4 Hybridization and Molecular
Structure 9.5 Pauling's Formula for Conjugated and Aromatic Hydrocarbons 10
Elements of Rayleigh-Schroedinger (RS) Perturbation Theory 10.1 RS
Perturbation Equations up to Third Order 10.2 First-Order Theory 10.3
Second-Order Theory 10.4 Approximate E2 Calculations: the Hylleraas'
Functional 10.5 Linear Pseudostates and Molecular Properties 10.6 Quantum
Theory of Magnetic Susceptibilities 11 Atomic and Molecular Interactions
11.1 The H-H Non-Expanded Interactions up to Second Order 11.2 The H-H
Expanded Interactions up to Second Order 11.3 Molecular Interactions 11.4
Van der Waals and Hydrogen Bonds 11.5 The Keesom Interaction 12 Symmetry
12.1 Molecular Symmetry 12.2 Group Theoretical Methods 12.3 Illustrative
Examples References Author Index Subject Index