CiNii Books - The basics of theoretical and computational chemistry

This textbook does away with the classic, unimaginative approach and comes straight to the point with a bare minimum of mathematics -- emphasizing the understanding of concepts rather than presenting endless strings of formulae. It nonetheless covers all important aspects of computational chemistry, such as - vector space theory - quantum mechanics - approximation methods - theoretical models - and computational methods. Throughout the chapters, mathematics are differentiated by necessity for understanding - fundamental formulae, and all the others. All formulae are explained step by step without omission, but the non-vital ones are marked and can be skipped by those who do not relish complex mathematics. The reader will find the text a lucid and innovative introduction to theoretical and computational chemistry, with food for thought given at the end of each chapter in the shape of several questions that help develop understanding of the concepts. What the reader will not find in this book are condescending sentences such as, 'From (formula A) and (formula M) it is obvious that (formula Z).'

Table of 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 Schrodinger 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-Schrodinger 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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The basics of theoretical and computational chemistry

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