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Valence and diffuse-bound anions of noble-gas complexes with uracil
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10.1063/1.4766735
/content/aip/journal/jcp/137/19/10.1063/1.4766735
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/19/10.1063/1.4766735

Figures

Image of FIG. 1.
FIG. 1.

Photoelectron spectra recorded using 2.540 eV photons: (a) the photoelectron spectrum of the uracil anion, U, (b) the photoelectron spectrum of the uracil anion coordinated to an argon atom, U(Ar); (c) the photoelectron spectrum of the uracil anion coordinated to a krypton atom, U(Kr); (d) the photoelectron spectrum of the uracil anion coordinated to a xenon atom, U(Xe); (e) the photoelectron spectrum of the uracil anion coordinated to a water molecule, U(H2O). Reprinted with permission from Hendricks et al., J. Chem. Phys. 108, 8 (1998). Copyright 1998 American Institute of Physics.

Image of FIG. 2.
FIG. 2.

Uracil numbering and labeling schemes.

Image of FIG. 3.
FIG. 3.

Optimized geometries of U(Ar) canonical aB and aG anions, C5N1 and C5N3 aG anions.

Image of FIG. 4.
FIG. 4.

Optimized geometries of U(Xe) canonical aB and aG anions, C5N1 and C5N3 aG anions.

Image of FIG. 5.
FIG. 5.

Optimized geometries of U(Kr) canonical aB and aG anions, C5N1 and C5N3 aG anions.

Image of FIG. 6.
FIG. 6.

Molecular diagrams of U(Ar) canonical aB and aG anions, C5N1 and C5N3 aG anions.

Image of FIG. 7.
FIG. 7.

Molecular diagrams of U(Xe) canonical aB and aG anions, C5N1 and C5N3 aG anions.

Image of FIG. 8.
FIG. 8.

Molecular diagrams of U(Kr) canonical aB and aG anions, C5N1 and C5N3 aG anions.

Image of FIG. 9.
FIG. 9.

Relative energies (ZPE corrected) for the U(NG) VB anions with respect to the canonical neutral (eV) at the CCSD(T) level of theory.

Image of FIG. 10.
FIG. 10.

Uracil C5N1 tautomer numbering and labeling schemes.

Tables

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Table I.

MP2 and PUMP2/6-311++G** total energies (a.u.) of the neutrals B and G, and the DB anions aB and aG.

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Table II.

U(NG) and DB U(NG) MP2 and UMP2/B2 total energies (a.u.).

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Table III.

U(NG) and VB U(NG) UMP2/6-311++G** and aug-cc-pVDZ and CCSD(T)/aug-cc-pVDZ ZPE corrected total energies (a.u.)

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Table IV.

U(NG) VB aG PUMP2 and CCSD(T) AEAs (ZPE corrected) (eV) with aug-cc-pVDZ and aug-cc-pVQZ basis sets.

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Table V.

U(NG) UMP2/B2, PUMP2/B2, and CCSD(T)/B2 AEAs (eV).

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Table VI.

U(NG) UMP2, PUMP2, CCSD(T), OVGF and P3 VEDEs (eV), and ADC(3) VEAEs with the B2 basis set.

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Table VII.

U can (NG) and (NG) MP2 and PUMP2/6-311++G**/aug-cc-pVDZ-PP total energies (a.u.).

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Table VIII.

(NG) UMP2 and PUMP2 with 6-311++G**/aug-cc-pVDZ-PP basis set AEAsa (eV).

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Table IX.

(NG) UMP2, PUMP2, OVGF, and P3 with 6-311++G**/aug-cc-pVDZ-PP basis set VEDEs (eV).

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/content/aip/journal/jcp/137/19/10.1063/1.4766735
2012-11-21
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Valence and diffuse-bound anions of noble-gas complexes with uracil
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/19/10.1063/1.4766735
10.1063/1.4766735
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