What does Hueckel MO method calculate? On the relationship between HMO energy and the kinetic energy of .PI. electrons.

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概要

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• The Hückel MO energies of linear polyenes (<B>1–9</B> in Fig. 1)were compared with each energy component of the Hartree–Fock total energy. It was concluded that the Hückel MO energy is closely proportional to the kinetic energy of the π electrons between the 2p AOs. This linear relation held in various types of these (<B>1–43</B>) polyenes. It was also shown that the ratio of the π kinetic energy to the total kinetic energy is almost constant. Thus, we may understand with the help of the virial theorem why the Hückel MO energy represents the total energy. We also give a physical background to the theories of aromaticity/antiaromaticity.

• 公益社団法人 日本化学会の論文

著者

• Sameshima Keiichiro

  Hoshi College of Pharmacy, Shinagawa

関連論文

• What does Hueckel MO method calculate? On the relationship between HMO energy and the kinetic energy of .PI. electrons.

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