Documentation FERMI

Essentials of computational chemistry / Christopher J. Cramer (2002)

Titre :	Essentials of computational chemistry : Theories and models
Type de document :	texte imprimé
Auteurs :	Christopher J. Cramer, Auteur
Editeur :	Chichester : John Wiley & Sons
Année de publication :	2002
Importance :	xvii-542 p.
Présentation :	couv. ill. en coul., fig., graph
Format :	25 cm
ISBN/ISSN/EAN :	978-0-471-48552-0
Langues :	Anglais (eng)
Catégories :	(31.20) Methodes semi-empiriques et ab-initio
Mots-clés :	computational techniques atoms and molecules molecular dynamics calculations ab initio calculations (atoms and molecules) hartree-fock approximation density-functional theory
Index. décimale :	31.20
Résumé :	1 what are theory, computation, and modeling - 2 molecular mechanics - 3 simulation of molecular ensembles - 4 foundations of molecular orbital theory - 5 semiempirical implementations of molecular orbital theory - 6 ab initio implementations of hartree-fock molecular orbital theory - 7 including electron correlation in molecular orbital theory - 8 density functional theory - 9 charge distribution and spectroscopic properties - 10 thermodynamic properties - 11 implecit models for condensed phases - 12 explicit models for condensed phases - 13 hybrid quantal, classical models - excited electronic states - 15 adiabatic reaction dynamics

Code-barres	Cote	Support	Localisation	Section	Disponibilité
PQ002276	31.20.CRA	texte imprimé	Bibli FERMI 3R4	Recherche	Disponible