CHEMICAL SUBSTITUTION TREATED BY PARTITIONING IN THE HUCKEL APPROXIMATION.
Abstract
A scheme is presented for the discussion of the effects of chemical substitution on one-electron energies and LCAO molecular orbitals in the simple Huckel approximation. The method is based upon the partitioning of the Hamiltonian matrix corresponding to the physical division of the system into molecule and substituent interacting through one bond. Graphical methods are developed and a series of hypothetical substituted benzenes are considered as examples. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Jun 15, 1964
- Accession Number
- AD0608682
Entities
People
- John E. Harriman
Organizations
- Uppsala University