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Iterative estimation of total π-electron energy
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10.2298:JSC0510193T.pdf
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
Journal
Journal of the Serbian Chemical Society
DOI
https://doi.org/10.2298/jsc0510193t
Collections
Department of Chemistry, Article
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L. Türker and I. Gutman, “Iterative estimation of total π-electron energy,”
Journal of the Serbian Chemical Society
, pp. 1193–1197, 2005, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/50880.