Etapas iniciais de reações complexas através do softness local dos reagentes isolados

Authors

  • Valdemir Ludwig Departamento de Física, Centro de Ciências Naturais e Exatas - CCNE Universidade Federal de Santa Maria - UFSM, Santa Maria, RS.
  • Paulo Piquini Departamento de Física, Centro de Ciências Naturais e Exatas - CCNE Universidade Federal de Santa Maria - UFSM, Santa Maria, RS.

DOI:

https://doi.org/10.5902/2179460X27017

Abstract

We present a quantitative approach to determine the first stages of a chemical reaction using only properties of the isolated reactants. This approach is based on the empirical principle of hard and soft acids and bases and allows one to calculate the energy variation of an interacting system as a function of the electron number on each reactant. The use of this approach to the interaction of the Ga2As2 with external atoms Na and CI is presented. A comparison between these results with first principles total energy calculations is also presented.

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Published

1999-12-13

How to Cite

Ludwig, V., & Piquini, P. (1999). Etapas iniciais de reações complexas através do softness local dos reagentes isolados. Ciência E Natura, 21(21), 07–28. https://doi.org/10.5902/2179460X27017

Issue

CIÊNCIA E NATURA, V. 21, N. 21, 1999

Section

Articles

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