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Guided ion beam and theoretical study of the reactions of Os+ with H2, D2, and HD
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10.1063/1.3669425
/content/aip/journal/jcp/135/23/10.1063/1.3669425
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/23/10.1063/1.3669425

Figures

Image of FIG. 1.
FIG. 1.

Cross sections for the reaction of Os+ (6D) with H2 (part a) and D2 (part b) as a function of kinetic energy in the center-of-mass frame (lower axis) and laboratory frame (upper axis). The best fits to the data using Eq. (2) with parameters of Table II are shown as dashed lines. The solid lines show these models convoluted over the kinetic and internal energy distributions of the reactant neutral and ion. The arrows indicate D 0(H–H) at 4.478 eV and D 0(D–D) at 4.556 eV.

Image of FIG. 2.
FIG. 2.

Cross sections for the reaction of Os+ (6D) with HD as a function of kinetic energy in the center-of-mass frame (lower axis) and laboratory frame (upper axis). The arrow indicates D0(H–D) at 4.514 eV.

Image of FIG. 3.
FIG. 3.

B3LYP/def2-TZVPP/6-311+G(3p) calculations of the potential energy surfaces for the interaction of Os+ with H2 in C2v symmetry as a function of the H-Os+-H bond angle in degrees. Circles indicate avoided crossings in C2v (filled) and Cs (open) symmetry.

Image of FIG. 4.
FIG. 4.

Product branching fractions (σMH +total) for reactions of Fe+ (6D), Fe+ (4F), Ru+ (4F), and Os+ (6D) with HD as a function of kinetic energy.

Image of FIG. 5.
FIG. 5.

Relaxed potential energy surface scans at the B3LYP/def2-TZVPP/6-311+G(3p) level of theory for interaction of Os+ with H2. Results are shown for optimization along the 4B2 (part a) and 6B2 (part b) surfaces with single point energies at the same geometries for the other spin state. Geometries of the approximate crossing points (CP) between the lowest energy surfaces are also shown in each part with Os–H bond lengths and HOsH bond angles provided.

Tables

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Table I.

Electronic states of atomic osmium cations.

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Table II.

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

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Table III.

Calculated excitation energies for the atomic osmium ion.

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Table IV.

Theoretical geometries, energies, and vibrational frequencies for OsH+.

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Table V.

Comparison of experimental and theoretical bond energies (in eV) for OsH+ (5Π).

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Table VI.

Theoretical geometries and energies for OsH2 + calculated at the B3LYP/def2-TZVPP/6-311+G(3p) level of theory.

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Table VII.

Calculated bond lengths, angles, and energies for the crossing points between quartet and sextet surfaces of OsH2 +.

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/content/aip/journal/jcp/135/23/10.1063/1.3669425
2011-12-16
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Guided ion beam and theoretical study of the reactions of Os+ with H2, D2, and HD
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/23/10.1063/1.3669425
10.1063/1.3669425
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