Livre:Essentials of Computational Chemistry: Theories and Models-Christopher J. Cramer-2004-pdf
Livre:Essentials of Computational Chemistry: Theories and Models-Christopher J. Cramer-2004-pdf
Présentation du livre
Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.
Somaire
What are Theory, Computation, and Modeling?
Molecular Mechanics
Simulations of Molecular Ensembles
Foundations of Molecular Orbital Theory
Semiempirical Implementations of Molecular Orbital Theory
Ab Initio Implementations of Hartree–Fock Molecular Orbital
Theory
Including Electron Correlation in Molecular Orbital Theory
Density Functional Theory
Charge Distribution and Spectroscopic Properties
Thermodynamic Properties
Implicit Models for Condensed Phases
Explicit Models for Condensed Phases
Hybrid Quantal/Classical Models
Excited Electronic States
Adiabatic Reaction Dynamics
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