Computational Chemistry Workbook. Learning Through Examples. 2. Auflage

  • ID: 4470386
  • Book
  • 250 Pages
  • John Wiley and Sons Ltd
1 of 4
The only text with a practical approach to theoretical chemistry and the fundamentals of computational chemistry, this book is universal in that it is not limited to a particular computer code or program.

The experienced authors have successfully used these labs for several courses and adopt here an excellent didactic approach, clearly explaining the underlying theory before providing practical examples for students to test on their own computers.

This edition is revised and updated with approximately 15% new content, and now includes several new problems as well as an augmented list of references to guide readers in finding material for further reading. An accompanying website contains the Linux software and all necessary programs for downloading.

Aimed at advanced undergraduate, graduate, advanced bachelor and masters students taking a physical chemistry, a computational chemistry or a theoretical chemistry course, as well as at university teachers designing teaching labs for these courses.

Note: Product cover images may vary from those shown
2 of 4
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

Note: Product cover images may vary from those shown
3 of 4

Loading
LOADING...

4 of 4
Thomas Heine
Jan–Ole Joswig
Achim Gelessus
Note: Product cover images may vary from those shown
5 of 4
Note: Product cover images may vary from those shown
Adroll
adroll