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Rule of additivity as forecasting of the numerical value of energy of high occupied molecular orbitale

Sikachina A. A.  (the post-graduate student Immanuel Kant Baltic federal university, Kaliningrad )

In published article the opportunity of the expanded application of a rule of additivity, namely for theoretical calculation of value of energy of high occupied molecular orbitale is considered. By the author data of help character for the basic functional groups of organic compounds on an example of organic derivants of phosphine (by means of quantum chemistry package PCGAMESS2009) as for the connections having propensity to linking, and not having those are obtained and checked up.

Keywords:boundary orbitals, energy, HOMO, a rule of additivity, organic derivants, mesomeric effect, GAMESS, Ab Initio, Chemissian, ChemOffice
 

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Citation link:
Sikachina A. A. Rule of additivity as forecasting of the numerical value of energy of high occupied molecular orbitale // Современная наука: актуальные проблемы теории и практики. Серия: Естественные и Технические Науки. -2015. -№03-04. -С. 57-60
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