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Photoelectron spectrum of valence anions of uracil and first-principles calculations of excess electron binding energies
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10.1063/1.2965128
/content/aip/journal/jcp/129/5/10.1063/1.2965128
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/5/10.1063/1.2965128

Figures

Image of FIG. 1.
FIG. 1.

The tautomers of uracil anion considered in this study.

Image of FIG. 2.
FIG. 2.

Some of the new tautomers of uracil anion are unstable upon the electron detachment. They might evolve along barrier-free pathways to chainlike () or bicyclolike () forms.

Image of FIG. 3.
FIG. 3.

Singly occupied molecular orbitals (SOMOs) of various tautomers of the uracil anion.

Image of FIG. 4.
FIG. 4.

Photoelectron spectrum of the uracil anion.

Image of FIG. 5.
FIG. 5.

Lewis structures of various tautomers of uracil.

Image of FIG. 6.
FIG. 6.

The electronic energies of neutral and anionic tautomers of uracil computed at the optimal geometry of the anion. The electronic energy of is assumed as zero.

Tables

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Table I.

Experimental and theoretical values of AEA (in meV) for various tautomers of uracil. The AEA values are defined with respect to the canonical neutral, and only valence anions are considered.

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Table II.

Contributions to the AEA and VDE of the tautomer of uracil (in meV). AV(DTQ)Z and AV(DT)Z denote the extrapolated Hartree–Fock and electron-correlation contributions, respectively.

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Table III.

Contributions to the AEA and VDE of the tautomer of uracil (in meV). AV(DTQ)Z and AV(DT)Z denote the extrapolated Hartree–Fock and electron-correlation contributions, respectively.

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Table IV.

Contributions to the AEA and VDE of the tautomer of uracil (in meV). AV(DTQ)Z and AV(DT)Z denote the extrapolated Hartree–Fock and electron-correlation contributions, respectively.

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Table V.

Contributions to the AEA and VDE of the tautomer of uracil (in meV). AV(DTQ)Z and AV(DT)Z denote the extrapolated Hartree–Fock and electron-correlation contributions, respectively.

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Table VI.

Final estimations of the AEA and VDE (in meV) for the tautomers of uracil obtained using various additivity schemes. The values of AEA contain the ZPVE and geometry relaxation contributions (see Sec. II C). The electronic contributions are from Tables II–V.

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Table VII.

T1 diagnostics of the CCSD solutions for the tautomers of uracil.

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Table VIII.

Shift of the VDE (in meV) due to a triplet instability, obtained from the difference between the RHF-CCSD(T)/AVDZ and UHF-CCSD(T)/AVDZ energies of the neutral molecule at the geometry of its anion. The expectation value (in ) of the UHF solution is also given.

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/content/aip/journal/jcp/129/5/10.1063/1.2965128
2008-08-05
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Photoelectron spectrum of valence anions of uracil and first-principles calculations of excess electron binding energies
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/5/10.1063/1.2965128
10.1063/1.2965128
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