Ab initio theoretical study of dipole-bound anions of molecular complexes: Water pentamer anions

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

Research output: Contribution to journalArticle

34 Scopus citations

Abstract

Results of ab initio calculations of the (H2O)5/(H2O)-5 systems are presented. The main conclusions of the study are as follows: Based on the calculations we predict that water pentamer anions are metastable systems in agreement with their weak spectral manifestation in the gas-phase experiments of Bowen and co-workers; the excess electrons in all five structural isomers of the water pentamer anion found in the calculations are attached to the clusters by virtue of a dipole-electron interaction; the (H2O)-5 anions found in the calculations are close in energy but have different vertical electron detachment energies ranging from 143 to 395 meV.

Original languageEnglish (US)
Pages (from-to)3804-3810
Number of pages7
JournalJournal of Chemical Physics
Volume110
Issue number8
DOIs
StatePublished - Feb 22 1999

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Ab initio theoretical study of dipole-bound anions of molecular complexes: Water pentamer anions'. Together they form a unique fingerprint.

  • Cite this