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Density functional theory for the photoionization dynamics of uracil
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10.1063/1.2813349
/content/aip/journal/jcp/127/23/10.1063/1.2813349
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/23/10.1063/1.2813349

Figures

Image of FIG. 1.
FIG. 1.

Chemical structure for uracil and numbering scheme adopted in the present work.

Image of FIG. 2.
FIG. 2.

LCAO DFT partial cross sections for ionization of oxygen (upper left panel), nitrogen (upper right panel), and carbon (lower panels) atoms in the uracil molecule.

Image of FIG. 3.
FIG. 3.

LCAO DFT asymmetry parameter profiles for ionization of oxygen (upper left panel), nitrogen (upper right panel), and Carbon (lower panels) atoms in the uracil molecule.

Image of FIG. 4.
FIG. 4.

LCAO DFT partial cross section and asymmetry parameter profiles for the (upper panels), (central panels), and (lower panels) orbital ionizations of uracil.

Image of FIG. 5.
FIG. 5.

LCAO DFT partial cross section and asymmetry parameter profiles for the (upper panels) and (lower panels) orbital ionizations of uracil.

Tables

Generic image for table
Table I.

Ionization potential energies of uracil (eV) (for the numbering scheme adopted, see Fig. 1).

Generic image for table
Table II.

Peak energy positions (photoelectron kinetic energy, eV) and symmetry of computed resonant states in the core and valence photoionizations from uracil.

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/content/aip/journal/jcp/127/23/10.1063/1.2813349
2007-12-21
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density functional theory for the photoionization dynamics of uracil
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/23/10.1063/1.2813349
10.1063/1.2813349
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