CHEMICAL SUBSTITUTION TREATED BY PARTITIONING IN THE HUCKEL APPROXIMATION.

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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

Author(s):
Harriman, John E.
Author Organization(s):
UPPSALA UNIV (SWEDEN)
Descriptive Note:
Scientific rept. no. 19,
Supplementary Note:
Preprint no. 124. Legibility of this document is in part unsatisfactory. Reproduction has been made from best available copy.
Annotation:
Chemical substitution treated by partitioning in the huckel approximation.
Pagination:
0026

Security Markings

DOCUMENT & CONTEXTUAL SUMMARY

Distribution:
Approved For Public Release

RECORD

Collection: TR
Identifying Numbers
Report Number(s):
ARL-65 5
Contract/Grant Number(s):
AF61 052 701
Monitor Series:
65 5
 Subject Terms
Communities of Interest:
No COI(s) Identified
Descriptor(s):
*ATOMIC ENERGY LEVELS, ATOMIC ORBITALS, MOLECULAR PROPERTIES, SUBSTITUTION REACTIONS, PERTURBATION THEORY, ELECTRONS, COMBINATORIAL ANALYSIS, PHYSICAL CHEMISTRY, GRAPHICS, NUMERICAL METHODS AND PROCEDURES, MATRICES(MATHEMATICS)
Report Date:
1964 Jun 15