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Shape resonance spectra of uracil, 5-fluorouracil, and 5-chlorouracil.

Shape resonance spectra of uracil, 5-fluorouracil, and 5-chlorouracil.

Authors :
Kossoski, F.
Bettega, M. H. F.
do N. Varella, M. T.
Source :
Journal of Chemical Physics. 1/14/2014, Vol. 140 Issue 2, p1-7. 7p. 3 Diagrams, 2 Charts, 3 Graphs.
Publication Year :
2014

Abstract

We report on the shape resonance spectra of uracil, 5-fluorouracil, and 5-chlorouracil, as obtained from fixed-nuclei elastic scattering calculations performed with the Schwinger multichannel method with pseudopotentials. Our results are in good agreement with the available electron transmission spectroscopy data, and support the existence of three p* resonances in uracil and 5-fluorouracil. As expected, the anion states are more stable in the substituted molecules than in uracil. Since the stabilization is stronger in 5-chlorouracil, the lowest p* resonance in this system becomes a bound anion state. The present results also support the existence of a low-lying s*CCl shape resonance in 5-chlorouracil. Exploratory calculations performed at selected C-Cl bond lengths suggest that the s*CCl resonance could couple to the two lowest p* states, giving rise to a very rich dissociation dynamics. These facts would be compatible with the complex branching of the dissociative electron attachment cross sections, even though we cannot discuss any details of the vibration dynamics based only on the present fixed-nuclei results. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
140
Issue :
2
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
93672895
Full Text :
https://doi.org/10.1063/1.4861589