Iterative estimation of total pi-electron energy


Turker L., Gutman I.

JOURNAL OF THE SERBIAN CHEMICAL SOCIETY, cilt.70, sa.10, ss.1193-1197, 2005 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 70 Konu: 10
  • Basım Tarihi: 2005
  • Doi Numarası: 10.2298/jsc0510193t
  • Dergi Adı: JOURNAL OF THE SERBIAN CHEMICAL SOCIETY
  • Sayfa Sayıları: ss.1193-1197

Özet

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.