Chapter 6. Huckel Molecular Orbital Theory I: Eigenvalues
Published Online: 2 OCT 2003
DOI: 10.1002/0471474908.ch6
Copyright © 2003 John Wiley & Sons, Inc.
Book Title
Computational Chemistry Using the PC, Third Edition
Additional Information
How to Cite
Rogers, D. W. (2003) Huckel Molecular Orbital Theory I: Eigenvalues, in Computational Chemistry Using the PC, Third Edition, John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/0471474908.ch6
Publication History
- Published Online: 2 OCT 2003
- Published Print: 7 NOV 2003
ISBN Information
Print ISBN: 9780471428008
Online ISBN: 9780471474906
- Summary
- Chapter
Keywords:
- Huckel;
- molecular orbital;
- HMO;
- LCAO;
- eigenvalues;
- secular matrix;
- diagonalization;
- Jacobi method;
- energy spectrum;
- ultraviolet spectrum
Summary
Within a few years of the time that Heitler and London had demonstrated that the chemical bond in H2 is a consequence of quantum mechanics, Huckel devised a brilliant mathematical recipe for applying the concepts of quantum mechanics to larger molecules while avoiding mathematical complications which were at that time intractable. While the principal message of this book is that molecular orbital problems are no longer intractable, Huckel's method remains the clearest exposition of the molecular orbital point of view and it remains the simplest introduction to contemporary molecular orbital computations.