Accession Number:

AD0608682

Title:

CHEMICAL SUBSTITUTION TREATED BY PARTITIONING IN THE HUCKEL APPROXIMATION.

Descriptive Note:

Scientific rept. no. 19,

Corporate Author:

UPPSALA UNIV (SWEDEN)

Personal Author(s):

Report Date:

1964-06-15

Pagination or Media Count:

26.0

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

Subject Categories:

Distribution Statement:

APPROVED FOR PUBLIC RELEASE