Iterative estimation of total π-electron energy

Date

2005

Author

Türker, Lemi
Gutman, Ivan

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In this work, the lower and upper bounds for total -electron energy (E) was studied. A method is presented, by means of which, starting with a lower bound EL and an upper bound EU for E, a sequence of auxiliary quantities E0, E1, E2, … is computed, such that E0 = EL, E0 < E1 < E2 < …, and E = EU. Therefore, an integer k exists, such that Ek E < Ek+1. If the estimates EL and EU are of the McClelland type, then k is called the McClelland number. For almost all benzenoid hydrocarbons, k = 3.

Subject Keywords

General Chemistry, Total pi-electron energy, Bound for total pi-electron energy, McClelland number

URI

https://hdl.handle.net/11511/50880

Collections

Department of Chemistry, Article