Stabilization of an excess electron on uracil by a pair of HF molecules: Ab initio study

Claudio A. Morgado; K. Y. Pichugin; Ludwik Adamowicz

doi:10.1016/j.cplett.2004.02.105

Stabilization of an excess electron on uracil by a pair of HF molecules: Ab initio study

Claudio A. Morgado, K. Y. Pichugin, Ludwik Adamowicz

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Abstract

Two HF molecules can stabilize an excess electron in an uracil anion in a covalent π state or in a diffuse σ state by directly interacting with the electron. The ab initio calculations performed in this work reveal several different configurational isomers of the complex of the uracil anion with the two HF molecules. The systems differ in terms of the structure of the solvation shell around the excess electron.

Original language	English (US)
Pages (from-to)	19-23
Number of pages	5
Journal	Chemical Physics Letters
Volume	389
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2004.02.105
State	Published - May 1 2004

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2004.02.105

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abstract = "Two HF molecules can stabilize an excess electron in an uracil anion in a covalent π state or in a diffuse σ state by directly interacting with the electron. The ab initio calculations performed in this work reveal several different configurational isomers of the complex of the uracil anion with the two HF molecules. The systems differ in terms of the structure of the solvation shell around the excess electron.",

author = "Morgado, {Claudio A.} and Pichugin, {K. Y.} and Ludwik Adamowicz",

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AU - Pichugin, K. Y.

AU - Adamowicz, Ludwik

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Y1 - 2004/5/1

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Stabilization of an excess electron on uracil by a pair of HF molecules: Ab initio study

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