Essentials of Computational Chemistry

Theories and Models

Christopher J. Cramer

596 pages, parution le 16/11/2004 (2^eme édition)

Ajouter à une liste

Indisponible

Résumé

Essentials of Computational Chemistry, Theories and Models, Second Edition provides an accessible introduction to this fast developing subject. Extensively revised and updated, the Second Edition has been carefully developed to encourage student understanding and to establish seamless connections with the primary literature for the advanced reader. The book opens with a presentation of classical models, gradually moving on to increasingly more complex quantum mechanical and dynamical theories. Coverage and examples are drawn from inorganic, organic and biological chemistry.

evolving topics like density functional theory, continuum solvation models, and computational thermochemistry brought firmly up-to-date.
carefully guides the reader through key equations, providing background information and placing each in context.
numerous examples and applications with selected case studies designed as a basis for classroom discussion.
supplementary website with exercises, problems and updates pollux.chem.umn.edu/8021

Invaluable to all students taking a first course in computational chemistry, molecular modelling, computational quantum chemistry or electronic structure theory. This book will also be of interest to postgraduates, researchers and professionals needing an up-to-date, accessible introduction to this subject.

L'auteur - Christopher J. Cramer

Professor Christopher Cramer, Professor of Computational Chemistry Department of Chemistry, University of Minnesota,Minneapolis, USA

Sommaire

Preface to the First Edition
Preface to the Second Edition
Acknowledgments
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
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
Appendix A : Acronym Glossary
Appendix B : Symmetry and Group Theory
Appendix C : Spin Algebra
Appendix D : Orbital Localization
References
Index

Voir tout

Replier

Caractéristiques techniques

	PAPIER
Éditeur(s)	Wiley
Auteur(s)	Christopher J. Cramer
Parution	16/11/2004
Édition	2^eme édition
Nb. de pages	596
Format	17 x 24,5
Couverture	Broché
Poids	1171g
Intérieur	Noir et Blanc
EAN13	9780470091821
ISBN13	978-0-470-09182-1