APPLICATIONS OF THE MOLECULAR-ORBITAL GRAPH-THEORY - A TOPOLOGICAL METHOD TO CALCULATE ALPHA(N-K) BASED ON ALPHA(N)

Authors
ZHAO HG LI JP HU SX ZHANG JC
Citation
Hg. Zhao et al., APPLICATIONS OF THE MOLECULAR-ORBITAL GRAPH-THEORY - A TOPOLOGICAL METHOD TO CALCULATE ALPHA(N-K) BASED ON ALPHA(N), International journal of quantum chemistry, 49(2), 1994, pp. 81-86
Citations number
8
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
49
Issue
2
Year of publication
1994
Pages
81 - 86
Database
ISI
SICI code
0020-7608(1994)49:2<81:AOTMG->2.0.ZU;2-9
Abstract
A formula of the coefficient alpha(N-K) of the eigenpolynomials connec ted with the zero-order term's coefficient of the eigenpolynomials cor responding the k-order-induced subgraph's molecular fragments has been induced. From this formula, alpha(N-K) can be calculated and the cont ributions of the induced subgraph's molecular fragments to the stabili ty and reactivity of the molecules are revealed. (C) 1994 John Wiley a nd Sons, Inc.