Interaction of the uracil dipole-bound electron with closed-shell systems (Ar and N2)

Abraham F. Jalbout, Kostyantyn Y. Pichugin, Ludwik Adamowicz

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

A very diffuse, but spatially confined, electron trapped in a dipole-bound state of a polar molecule provides an excellent target for testing the interaction of a localized electron positioned outside the molecular frame of its host molecule with other atomic or molecular systems. In this work we use ab initio calculations to investigate systems where a dipole-bound electron attached to a uracil molecule is interacting with an N2 molecule and an Ar atom. Neither of the two systems forms a stable anion and in the aducts they form with the dipole-bound electron the electron becomes suspended between the uracil molecule and Ar or N2. Calculations are performed to determine the vertical electron detachment energies of these anions and to determine the molecular rearrangements occurring when the excess electron is removed from them.

Original languageEnglish (US)
Pages (from-to)358-362
Number of pages5
JournalTheoretical Chemistry Accounts
Volume111
Issue number2-6
DOIs
StatePublished - Mar 2004

Keywords

  • Ab initio calculations
  • Bound electron
  • Cluster anions
  • Dipole
  • Solvated electron
  • Uracil anion

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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