Dipole-bound electron attachment to uracil-water complexes. Theoretical ab Initio study

Johan Smets, William J. McCarthy, Ludwik Adamowicz

Research output: Contribution to journalArticle

82 Citations (Scopus)

Abstract

Ab initio calculations performed in this work found positive electron affinities for all three possible doubly H-bonded complexes of the uracil molecule with a single water molecule. In all cases the excess electron is bound by the the dipole field of the complex. No conventional stable "valence" anionic states were found with the theoretical procedure used in this work (SCF + second-order perturbation theory corrections for the electron correlation effects). The attachment of the excess electron lowers the relative energy differences between the three complexes, making their coexistence more probable. Structural changes in the uracil-water complex upon attachment of an electron were also found. The anion's equilibrium geometry had noticeably shortened hydrogen-bond lengths and a shifted orientation of the water molecule with respect to the uracil molecule compared to the neutral system.

Original languageEnglish (US)
Pages (from-to)14655-14660
Number of pages6
JournalJournal of Physical Chemistry
Volume100
Issue number35
StatePublished - Aug 29 1996

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uracil
Uracil
electron attachment
dipoles
Molecules
Electrons
Water
water
attachment
molecules
electrons
Electron correlations
Electron affinity
Bond length
Positrons
electron affinity
Anions
self consistent fields
Hydrogen bonds
Negative ions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Dipole-bound electron attachment to uracil-water complexes. Theoretical ab Initio study. / Smets, Johan; McCarthy, William J.; Adamowicz, Ludwik.

In: Journal of Physical Chemistry, Vol. 100, No. 35, 29.08.1996, p. 14655-14660.

Research output: Contribution to journalArticle

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