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Guided ion beam and theoretical study of the reactions of Au+ with H2, D2, and HD
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10.1063/1.3514899
/content/aip/journal/jcp/134/2/10.1063/1.3514899
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/2/10.1063/1.3514899

Figures

Image of FIG. 1.
FIG. 1.

Cross sections for reaction of Au+ (1S) with H2 as a function of kinetic energy in the center-of-mass frame (lower axis) and laboratory frame (upper axis). The model of Eq. (2) with parameters from Table I is shown as a dashed line. The solid line shows this model convoluted over the kinetic and internal energy distributions of the reactant neutral and ion. The arrow indicates D 0 (H−H) at 4.478 eV.

Image of FIG. 2.
FIG. 2.

Cross sections for reaction of Au+ (1S) with D2 as a function of kinetic energy in the center-of-mass frame (lower axis) and laboratory frame (upper axis). The model of Eq. (2) with parameters from Table I is shown as a dashed line. The solid line shows this model convoluted over the kinetic and internal energy distributions of the reactant neutral and ion. The arrow indicates D 0 (D−D) at 4.556 eV.

Image of FIG. 3.
FIG. 3.

Cross sections for reaction of Au+ (1S) with HD as a function of kinetic energy in the center-of-mass frame (lower axis) and laboratory frame (upper axis). The arrow indicates D 0(H−D) at 4.514 eV.

Image of FIG. 4.
FIG. 4.

B3LYP/HW+/6-311+G(3p) calculations of the potential energy surfaces for the interaction of Au+ with H2 in C 2v symmetry as a function of the H−Au+−H bond angle in degrees. Surfaces with A1 and B2 (A) symmetry are shown by full lines, with B1 and A2 (A′′) surfaces shown by dashed lines. Dotted lines indicate the experimental energy zero, corresponding to the Au+(1S) + H2 ground state, and the theoretical energy for the Au+(3D) + H2 excited state.

Image of FIG. 5.
FIG. 5.

Product branching fractions (σMH+ / σTotal) for reactions of Cu+ (open triangles), Ag+ (closed circles), and Au+ (open circles) with HD as a function of kinetic energy in the center-of-mass frame.

Image of FIG. 6.
FIG. 6.

B3LYP/Def2TZVPP calculations of the potential energy surfaces for the interaction of M+ with H2 in C 2v symmetry along the singlet surface as a function of the H−M+−H bond angle in degrees for M = Au (solid), Ag (long dash), and Cu (short dash). The dotted line indicates the experimental energy zero, corresponding to the M+(1S) + H2 ground state.

Tables

Generic image for table
Table I.

Parameters of Eq. (2) used in modeling reaction (1) and the resultant bond energies.

Generic image for table
Table II.

Theoretical geometries and energies for AuH+.a

Generic image for table
Table III.

Theoretical geometries, energies, and vibrational frequencies for AuH2 +.a

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/content/aip/journal/jcp/134/2/10.1063/1.3514899
2011-01-12
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Guided ion beam and theoretical study of the reactions of Au+ with H2, D2, and HD
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/2/10.1063/1.3514899
10.1063/1.3514899
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