Approximating the total pi-electron energy by means of spectral moments

Authors
Gutman, I Soldalovic, T Graovac, A Vukovic, S
Citation
I. Gutman et al., Approximating the total pi-electron energy by means of spectral moments, CHEM P LETT, 334(1-3), 2001, pp. 168-172
Citations number
16
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
334
Issue
1-3
Year of publication
2001
Pages
168 - 172
Database
ISI
SICI code
0009-2614(20010202)334:1-3<168:ATTPEB>2.0.ZU;2-I
Abstract
A new method for approximating the total n-electron energy (E) of a conjuga ted hydrocarbon by means of spectral moments is put forward. The method res ults in expressions for E that are non-linear functions of spectral moments . Applied to benzenoid hydrocarbons, a family of (n,m)-type approximate for mulae for E is obtained (n = number of vertices, m = number of edges). (C) 2001 Elsevier Science B.V. All rights reserved.