The Basics of Theoretical and Computational Chemistry
1. Auflage Januar 2007
X, 185 Seiten, Hardcover
37 Abbildungen (31 Farbabbildungen)
8 Tabellen
Lehrbuch
Kurzbeschreibung
This textbook does away with the classic, unimaginative approach and comes straight to the point with a bare minimum of mathematics. It nonetheless covers all important aspects, at the point where computational chemistry becomes exciting.
Theoretische Chemie ist unanschaulich, unverständlich und formellastig? Irrtum: Dass sich die Konzepte auch ohne komplizierte Mathematik schlüssig und präzise erklären lassen, beweisen Ihnen die Autoren dieses Bandes. Theorie der Vektorräume, Quantenmechanik, Näherungsverfahren, Modelle und Methoden - eben alles, was man unter "Computational Chemistry" zusammenfasst - wird mit sämtlichen nötigen Herleitungen erklärt. Dabei sind jedoch die für das Resultat weniger wichtigen, vielleicht schwer durchschaubaren Zwischenschritte markiert, sodass sie sich bei Bedarf überspringen lassen. So können Sie selbst entscheiden, wie weit Sie in das mathematische Formelgebäude eindringen möchten. Am Ende jedes Kapitels erhalten Sie Gelegenheit, das Verständnis des Stoffes anhand von Studienfragen zu überprüfen und zu erweitern.
Theory and Models - Interpretation of Experimental Data
Notations
Vector Space and Function Space
Dual Space and Hilbert Space
The Probability Function
Operators
BASIC CONCEPTS OF VECTOR SPACE THEORY OF MATTER
The Wave Equation as Probability Function
Postulates of Quantum Mechanics
The Schrödinger Equation
Hermicity
Exact Measurability and Eigenvalue Problems
Eigenvalue Problems of Hermitian Operator
The Eigenvalue Equation of the Hamiltonian
Eigenvalue Spectrum
CONCEQUENCES OF QUANTUM MECHANICS
Geometrical Interpretation of Eigenvalue Equations in Vector Space
Commutators and Uncertainty Relations
Virtual Particles and Forces in Nature
CHEMISTRY AND QUANTUM MECHANICS
Eigenvalue Problem of Angular Momentum and 'Orbital' Concept
Molecular Orbital and Valence Bond Models
Spin - Antisymmetry Principle
Virial Theorem
Chemical Bond
APPROXIMATION FOR MANY-ELECTRON SYSTEMS
Non-relativistic Stationary Systems
Adiabatic / Born-Oppenheimer Approximation
Independent Particle Approximation
Spin Orbitals and Slater Determinants
Atomic and Molecular Orbitals: The LCAO-MO Approach
Quantitative Molecular Orbital Calculations
Canonical and Localised Orbitals and Chemical Model Concepts
PERTURBATION THEORY IN QUANTUM CHEMISTRY
Projections and Projectors
Principles of Perturbation Theory
Rayleigh-Schrödinger Perturbation Theory
Application Examples
GROUP THEORY IN THEORETICAL CHEMISTRY
Definition of a Group
Symmetry Groups
Application Examples in Quantum Chemistry
Applications in Spectroscopy
METHODS IN COMPUTATIONAL QUANTUM CHEMISTRY
ab initio Methods
Semiempirical MO Methods
Density Functional Methods
FORCE FIELD METHODS AND MOLECULAR MODELLING
Empirical Force Fields
Molecular Modelling Programs
Docking
QSAR - Quantitative Activity - Structure Relationships
STATISTICAL SIMULATIONS: MONTE CARLO AND MOLECULAR DYNAMICS METHODS
Common Features
Monte Carlo Simulations
Molecular Dynamics Simulations
Evaluation and Visualisation of Simulation Results
Quantum Mechanical Simulations
Thomas S. Hofer has graduated from a college of technology and obtained his M.Sc. degree in chemistry at the University of Innsbruck. Since 2005, he has been working as assistant professor in theoretical chemistry at the University of Innsbruck and will obtain his Ph.D. degree in this field in 2006. He has published 16 scientific articles, including two review articles. He has been awarded the Austrian nation-wide prize for outstanding studies.
Michael Kugler obtained his secondary education in Tyrol and Upper Austria and is at present a graduate student of physics and chemistry at the University of Innsbruck.
