Iterative estimation of total pi-electron energy


Turker L., Gutman I.

JOURNAL OF THE SERBIAN CHEMICAL SOCIETY, vol.70, no.10, pp.1193-1197, 2005 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 70 Issue: 10
  • Publication Date: 2005
  • Doi Number: 10.2298/jsc0510193t
  • Journal Name: JOURNAL OF THE SERBIAN CHEMICAL SOCIETY
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.1193-1197

Abstract

In this work, the lower and upper bounds for total A-electron energy (E) was studied. A method is presented, by means of which, starting with a lower bound E-L and an upper bound E-U for E, a sequence of auxiliary quantities E-0, E-1, E-2,... is computed, such that E-0 = E-L, E-0 < E-1 < E-2 <.... and E-infinity = E-U. Therefore, an integer k exists, such that E-k <= E < Ek+1. If the estimates E-L and E-U are of the McClelland type, then k is called the McClelland number. For almost all benzenoid hydrocarbons, k = 3.