Computational Chemistry Workbook: Learning Through Examples / Edition 1

Computational Chemistry Workbook: Learning Through Examples / Edition 1

by Thomas Heine, Jan-Ole Joswig, Achim Gelessus, Heine
     
 

Computational chemistry is a growing field, as an increasing number of chemists use it to interpret experimental results and predict new properties. Since it uses the theories of theoretical chemistry in programs, computational chemistry is related to theoretical chemistry.

Filling a gap for students of computational and theoretical chemistry by approaching the

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Overview

Computational chemistry is a growing field, as an increasing number of chemists use it to interpret experimental results and predict new properties. Since it uses the theories of theoretical chemistry in programs, computational chemistry is related to theoretical chemistry.

Filling a gap for students of computational and theoretical chemistry by approaching the theories from a practical perspective, this textbook contains sixteen different examples applying the theories to various fields of chemistry.

From the contents:

* Molecular coordinates and symmetry
* Vibrations of diatomic molecules
* Atomic orbitals
* Ionisation potentials and electron affinities of atoms
* Hückel molecular orbital theory
* Geometry optimization of a diatomic molecule
* The electron spin
* Vibrational spectroscopy
* Ionisation potential and electron affinities of molecules
* Thermochemistry
* Molecular dynamics

Includes a Live-CD with a bootable Linux system plus all the necessary programs, while not being restricted to a particular computer code.

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Product Details

ISBN-13:
9783527324422
Publisher:
Wiley
Publication date:
11/10/2009
Edition description:
Workbook
Pages:
250
Sales rank:
1,124,689
Product dimensions:
6.70(w) x 9.40(h) x 0.60(d)

Table of Contents

INTRODUCTION
Basics of Computational Chemistry
Aim of this Book
How to use this Book
Structure of this Book
The Chapters
The Software
MOLECULAR COORDINATES AND SYMMETRY
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
VIBRATIONS OF DIATOMIC MOLECULES: THE HARMONIC APPROXIMATION
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
VIBRATIONS OF DIATOMIC MOLECULES: THE SCHRÖDINGER EQUATION
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
ATOMIC ORBITALS
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
IONISATION POTENTIALS AND ELECTRON AFFINITIES OF ATOMS
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
HÜCKEL MOLECULAR ORBITAL THEORY: STABILITY OF CONJUGATED CARBON PI-SYSTEMS
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
HÜCKEL MOLECULAR ORBITAL THEORY: BOND ORDER, CHARGE ORDER, AND MOLECULAR ORBITALS
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
GEOMETRY OPTIMIZATION OF A DIATOMIC MOLECULE
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
THE ELECTRON SPIN
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
VIBRATIONAL SPECTROSCOPY
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
VIBRATIONAL SPECTROSCOPY AND CHARACTER TABLES -
ADVANCED TOPICS
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
IONISATION POTENTIAL AND ELECTRON AFFINITIES OF MOLECULES
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
THERMOCHEMISTRY
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
MOLECULAR DYNAMICS -
BASIC CONCEPTS
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
MOLECULAR DYNAMICS AND BASIC THERMODYNAMICS
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
MOLECULAR DYNAMICS -
SIMULATED ANNEALING
Aim
Theoretical Background
Demonstration
Problems
Review and Summary
APPENDIX: THE COMPUTATIONAL CHEMISTRY SOFTWARE DELIVERED WITH THIS BOOK
Getting Started
A Brief Introduction to Linux
Character Tables for Chemically Important Point Groups
Computational Chemistry Software Delivered with this Book

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