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An Approximate Spectral Density for the Estimation of so me Topological Indices of Alternant Systems

A. Graovac ; MARS, TAMUG, Galveston, Texas 77553; USA
J. Cioslowski ; MARS, TAMUG, Galveston, Texas 77553; USA

Puni tekst: engleski pdf 2.213 Kb

str. 797-808

preuzimanja: 154



A symmetric two-delta-function model spectral density is used
to estimate several topological indices of alternant hydrocarbons,
namely: the total n-electron energy (E.), the modified topological
index (Z), the HOlVIO-LUMO separation (XHL) and the spectral
radius of adjacency matrix (R). It is found, that the invariants defined by integration (like E. and Z) are reproduced much better than the invariants defined as the Iimiting values of the spectral distribution (like XHL and R). The reason for the well known linear dependence between Er. and lnZ, is discussed.

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