Ab initio theoretical study of dipole-bound anions of molecular complexes: Formaldehyde dimer anion

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

Research output: Contribution to journalArticle

11 Scopus citations

Abstract

Theoretical ab initio calculations reveal that when two formaldehyde molecules form a cluster with a collinear orientation of their dipoles and a perpendicular orientation of their planes, an excess electron can attach to the system forming a dipole-bound anion. This configuration is a local minimum on the anion potential energy surface (PES) and the vertical electron detachment energy of the anion at this point is predicted to be 20 meV. However, calculations of the PES near the minimum revealed that it does not support the zero-point vibration corresponding to the bending mode of the complex.

Original languageEnglish (US)
Pages (from-to)169-177
Number of pages9
JournalChemical Physics Letters
Volume305
Issue number1-2
DOIs
StatePublished - May 14 1999

ASJC Scopus subject areas

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

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