Molecular modelling has come a long way since the days of plastic atoms, mechanical springs and green tubing. This study guides the reader through the maze of computer modelling. It provides an up-to-date treatment of the subject, discussing molecular mechanics, empirical, semi-empirical and Ab Initio methods. Numerous worked examples and illustrations are included.
Reihe
Auflage
Sprache
Verlagsort
Verlagsgruppe
Zielgruppe
Für höhere Schule und Studium
Gewicht
ISBN-13
978-0-471-96491-9 (9780471964919)
Copyright in bibliographic data is held by Nielsen Book Services Limited or its licensors: all rights reserved.
Schweitzer Klassifikation
Prerequisites; Molecular Mechanics; The Hydrogen Molecule Ion And Potential Energy Surfaces; The Hydrogen Molecule; The Electron Density; Self-Consistent Fields; Hnckel Theory; Differential Overlap Models; Atomic Orbital Choice; An Ab Initio Package - Gaussian 92; Electron Correlation; The X Model; Potential Energy Surfaces; Primary Properties; Induces Properties; Half A Dozen Applications.
