Effect of hydration on the FH... NH3 proton transfer reaction: Comparison of some quantum chemical approximations

János Ángyán, Gábor Náray-Szabó

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

The proton transfer energy curve for the hydrogen fluoride-ammonia system was studied by semi-empirical methods in vacuo and in a hydrated form. It was found that the simple point-charge approximation cannot be used to estimate the Coulombic interaction term rather the molecular electrostatic potential has to be considered. Furthermore, even inclusion of the mutual polarization term is insufficient if quantitative agreement with CNDO/2 supermolecule results is desired since charge transfer plays an important role.

Original languageEnglish
Pages (from-to)27-30
Number of pages4
JournalTheoretica chimica acta
Volume64
Issue number1
DOIs
Publication statusPublished - Jan 1 1983

Keywords

  • Effect of hydration on proton transfer
  • Proton transfer
  • Semiempirical treatment of proton transfer

ASJC Scopus subject areas

  • Chiropractics

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