GRAPHIC RULES FOR REDUCING THE ORDER OF THE HUCKEL DETERMINANT

Authors
Citation
Ni. Sorokin, GRAPHIC RULES FOR REDUCING THE ORDER OF THE HUCKEL DETERMINANT, Journal of structural chemistry, 35(6), 1994, pp. 765-772
Citations number
20
Categorie Soggetti
Chemistry Inorganic & Nuclear","Chemistry Physical
ISSN journal
00224766
Volume
35
Issue
6
Year of publication
1994
Pages
765 - 772
Database
ISI
SICI code
0022-4766(1994)35:6<765:GRFRTO>2.0.ZU;2-S
Abstract
McClelland's rules are generalized to construct characteristic polynom ials of molecular graphs with a symmetry plane. A new graphic represen tation of the adjacency matrix is suggested Diagonal matrix elements a re assigned to graph nodes with directed loops; the number of edges co nnecting the adjacent nodes is equal to the product of the symmetric o ff-diagonal elements. Graphic rules for reducing the order of the Huck el determinant are suggested. The rules can be used in Huckel, vibrati on, and perturbation theories.