Wiley-VCH - Rode, Bernd Michael / Hofer, Thomas S. / Kugler, Michael D. - The Basics of Theoretical and Computational Chemistry

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Ernst & Sohn

Rode, Bernd Michael / Hofer, Thomas S. / Kugler, Michael D. The Basics of Theoretical and Computational Chemistry 1. Edition January 2007 71.90 Euro 2007. X, 185 Pages, Hardcover 37 Fig. (31 Colored Fig.), 8 Tab. - Textbook - ISBN 978-3-527-31773-8 - Wiley-VCH, Weinheim	Sample Chapter
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Short description 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. From the contents INTRODUCTION 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

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