A Handbook of Computational Chemistry : A Practical Guide to Chemical Structure and Energy Calculations / Tim Clark

Enhanced descriptions from Syndetics:

In an attempt to introduce practical chemists, experimental researchers and students to chemical structure and energy calculations, the ability to determine the structure, stability, and other properties of an unknown molecule without synthesizing it opens up new chemical possibilities and turns fantasy molecules into accessible research objects.

Table of contents provided by Syndetics

• Chapter 1 Chemical Calculations
• 1.1 Introduction
• 1.2 The Program
• Chapter 2 Molecular Mechanics
• 2.1 Introduction
• 2.2 Applications and Parametrization
• 2.3 The MMP2 Program: Input and Output Examples
• References
• Chapter 3 Molecular Orbital Theory
• 3.1 Introduction
• 3.2 How the Programs Work
• 3.3 Geometries: The Z-Matrix
• 3.4 Geometry Optimization
• 3.5 Potential Surfaces
• 3.6 Qualitative Molecular Orbital Theory
• 3.7 Literature
• References
• Chapter 4 Semiempirical Methods
• 4.1 Semiempirical Molecular Orbital Theory
• 4.2 MINDO/3
• 4.3 MNDO
• 4.4 MOPAC Input and Output
• 4.5 MINDO/3 and MNDO Subject
• Index
• References
• Chapter 5 Ab Initio Methods
• 5.1 Ab Initio Molecular Orbital Theory
• 5.2 The GAUSSIAN Programs
• 5.3 GAUSSIAN82 Input and Output Examples
• 5.4 Electron Correlation
• References
• Appendixes
• A MOPAC Z-Matrices for Chapter 3
• B Other Useful Programs
• C Bond Length Tables
• Index

Author notes provided by Syndetics

Dr. Tim Clark is Senior Lecturer in Nursing and Applied Clinical Studies at Canterbury Christ Church University.