ESTIMATION OF BOUNDS OF ORBITAL ENERGIES IN THE HUECKEL MODEL

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概要

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• This paper describes an attempt to improve estimation of bounds of orbital energies in the Huckel model. New expressions for handy estimation of the bounds are presented. The handy estimation uses only elementary graph-theoretical quantities as the number of sites and that of bonds. Furthermore, the expressoins are extended to enable us to estimate the bounds, in principle, as exactly as required. Numerical examples for typical π-electron systems are given to illustrate how the expressions work.

• 岐阜聖徳学園大学の論文
• 2003-03-31

著者

• Isihara Makoto

  岐阜聖徳学園大学経済情報学会

• 石原 信

  岐阜聖徳学園大学経済情報学会

関連論文

• BOND DELOCALIZABILITIES OF LINEAR CHAINS
• A PRACTICAL INDEX OF REACTIVITY FOR ALTERNANT SYSTEMS
• ESTIMATION OF BOUNDS OF ORBITAL ENERGIES IN THE HUECKEL MODEL

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