Chapter 7. Huckel Molecular Orbital Theory II: Eigenvectors
Published Online: 2 OCT 2003
DOI: 10.1002/0471474908.ch7
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 II: Eigenvectors, in Computational Chemistry Using the PC, Third Edition, John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/0471474908.ch7
Publication History
- Published Online: 2 OCT 2003
- Published Print: 7 NOV 2003
ISBN Information
Print ISBN: 9780471428008
Online ISBN: 9780471474906
- Summary
- Chapter
Keywords:
- eigenvector;
- charge density;
- dipole moment;
- bond order;
- conjugation;
- free valency index;
- resonance;
- aromaticity;
- orbital symmetry
Summary
When one considers the simple, direct route from Huckel molecular orbital (HMO) calculations to real chemical properties of use to academic or industrial research chemists, it is not surprising that HMO calculations dominated theoretical organic chemistry for more than a generation in the second half of the 20th century. This chapter develops the primary and some of the secondary results of HMO calculations: eigenvalues and eigenvectors, charge density, dipole moments, bond orders, free valencies, resonance energies, aromaticity, and conservation of orbital symmetry.