Computational Chemistry Workbook: Learning Through Examples / Edition 1 by Thomas Heine, Jan-Ole Joswig, Achim Gelessus, Heine | | 9783527324422 | Paperback | Barnes & Noble
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
     
 

ISBN-10: 3527324429

ISBN-13: 9783527324422

Pub. Date: 11/10/2009

Publisher: Wiley

Fills a gap for students of computational and theoretical chemistry by approaching the theories from a practical perspective, this textbook contains 16 different examples transforming the theories into applications invarious fields of chemistry. Includes a Live-CD with a bootable Linux system and all the necessary programs, while not being restricted to a particular

Overview

Fills a gap for students of computational and theoretical chemistry by approaching the theories from a practical perspective, this textbook contains 16 different examples transforming the theories into applications invarious fields of chemistry. Includes a Live-CD with a bootable Linux system and all the necessary programs, while not being restricted to a particular computer code.

Product Details

ISBN-13:
9783527324422
Publisher:
Wiley
Publication date:
11/10/2009
Edition description:
Workbook
Pages:
250
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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