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Delocalization and correlation of electrons in the molecules of saturated compounds. I

Consideration of the delocalization by the mo and geminal method

Делокализация и корреляция электронов в молекулах насыщенных соединений. I

Учет делокализации методом МО и джеминалей

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Acta Physica Academiae Scientiarum Hungaricae

Abstract

In the geminal method the delocalization energy is not usually considered whereas the major portion of the correlation energy may be taken into account.

In the MO theory only delocalization energy is considered. The estimates show that, at least in hydrocarbons, the correlation energy is more important than the delocalization one. Therefore the localized geminals can be energetically more advantageous than the delocalized molecular orbitals. To take into account delocalization in the geminal product scheme the AO of the neighbouring bonds are added to the localized geminals.

Резюме

В методе джеминалей энергия делокализации обычно не учитывается в то время как большая часть корреляционной энергии может быть учыена

В методе MO рассматривается только энергия делокализации. Оценки показывают, что, по крайней мере, в углеводородах, энергия корреляции играет большую роль чем энергия делокализации. Поэтому локализованные джеминали могут быть энергетически более выгодными чем делокализованные MO.

Для учета делокализации в методе джеминалей атомные орбиты соседних связей обавлятся к локализованным джеминалям.

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Author notes

  1. R. G. Nousratoullin

    Present address: Institute for Organic Chemistry of the Bashkirian Branch of the Academy of Sciences USSR, Ufa, USSR

Authors and Affiliations

  1. Institute for Organic Chemistry of the Bashkirian Branch of the Academy of Sciences, USSR, UFA, USSR

    I. Ts. Ljast & R. G. Nousratoullin

  2. Research Group for Theoretical Physics of the Hungarian Academy of Sciences, Budapest

    I. Ts. Ljast & R. G. Nousratoullin

Authors
  1. I. Ts. Ljast
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  2. R. G. Nousratoullin
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Ljast, I.T., Nousratoullin, R.G. Delocalization and correlation of electrons in the molecules of saturated compounds. I. Acta Physica 25, 31–39 (1968). https://doi.org/10.1007/BF03159208

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  • DOI: https://doi.org/10.1007/BF03159208

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