Ab initio theoretical study of dipole-bound anions of molecular complexes. [H 2 O ⋯ HCN] - and [HCN ⋯ H 2 O] - anions

Dayle M.A. Smith, Johan Smets, Yasser Elkadi, Ludwik Adamowicz

Research output: Contribution to journalArticle

13 Scopus citations

Abstract

Ab initio calculations have been performed to determine structures and adiabatic electron affinities of water complexes of hydrogen cyanide. In these systems the excess electron is bound by the dipole field of the complex. Based on the calculations we determined that, as for the neutral complexes, there are two equilibrium anion structures, [HCN⋯H2O]- and [H2O⋯HCN]-. Upon electron attachment to the neutral H2O⋯HCN complex, which the only system detected in the gas phase, its stability with respect to the HCN⋯H2O complex increases even further, from 1.4 kcal/mol to 3.0 kcal/mol. The adiabatic electron affinities of H2O⋯HCN and HCN⋯H2O complexes are predicted to be 86 and 17 meV, respectively.

Original languageEnglish (US)
Pages (from-to)609-615
Number of pages7
JournalChemical Physics Letters
Volume288
Issue number5-6
DOIs
StatePublished - May 29 1998

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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