Modelling Molecular Structures

ISBN-13: 9780471489931 / Angielski / Miękka / 2000 / 354 str.

Alan Hinchliffe;Hinchliffe;Hinchliffe

Opis

The application of mathematical models to molecules has now reached maturity. Scientists as diverse as astrophysicists, biologists, chemists, materials scientists and zoologists can reach for their PC, Mac or laptop to model molecular phenomena of unbelievable complexity.
Following the highly successful first edition of Modelling Molecular Structures, this newly updated edition is your guide through the myriad of applications for molecular modelling. This easy-to-read, highly illustrated text covers all areas of molecular modelling, including molecular dynamics, quantum mechanics, and the Hartree-Fock self-consistent field model, providing background information and critically discussing the latest techniques in the field.
Covering developments in the field since the first publication, this title also includes updated text and new material on:
* Molecular Dynamics
* Dealing with the Solvent
This title is an indispensable introduction for all chemists, materials scientists, molecular biologists, and researchers working in, and interested in, the field of molecular modelling.

Recenzje

"this excellent handbook should be on the desk of all interested in the use of computational methods in chemistry..."
––Applied Organometallic Chemistry, March 2001

Spis treści

Series Preface
Preface to the First Edition
Preface to the Second Edition
Prerequisites
Molecular Mechanics
Dynamics
The Hydrogen Molecule Ion
The Hydrogen Molecule
The Electron Density
The Hartree–Fock Model
The Hückel Model
Neglect of Differential Overlap Models
Basis Sets
Ab Initio Packages
Electron Correlation
Slater′s X Model
Density Functional Therory
Potential Energy Surfaces
Dealing with the Solvent
Primary Properties and their Derivatives
Induced Properties
Miscellany
References
Index

O autorze

Alan Hnchliffe
Department of Chemistry, UMIST, Manchester, UK