Chapter 5. Molecular Mechanics II: Applications
Published Online: 2 OCT 2003
DOI: 10.1002/0471474908.ch5
Copyright © 2003 John Wiley & Sons, Inc.
Book Title
Computational Chemistry Using the PC, Third Edition
Additional Information
How to Cite
Rogers, D. W. (2003) Molecular Mechanics II: Applications, in Computational Chemistry Using the PC, Third Edition, John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/0471474908.ch5
Publication History
- Published Online: 2 OCT 2003
- Published Print: 7 NOV 2003
ISBN Information
Print ISBN: 9780471428008
Online ISBN: 9780471474906
- Summary
- Chapter
Keywords:
- molecular geometry;
- enthalpy of formation;
- vibrational spectrum;
- coupling;
- Hessian matrix;
- superposition;
- normal coordinates;
- normal modes;
- dihedral driver;
- conformational mix;
- resonance stabilization;
- entropy;
- equilibrium constant
Summary
The three most important properties of a molecule, all calculable by molecular mechanics, are its geometry, its enthalpy of formation, and its vibrational spectrum. They are progressively more difficult to compute, requiring the location, relative depth, and shape of the potential wells associated with each chemical bond. Any or all may contribute to a knowledge of important derivative properties like dipole moment, entropy, free energy, and heat capacity. Practical computational examples of the enthalpy of hydrogenation and isomerization are given along with an example of conformational mixing and one of resonance stabilization.