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Guided ion beam and theoretical study of the reactions of with , , and HD
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10.1063/1.3482663
/content/aip/journal/jcp/133/12/10.1063/1.3482663
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/12/10.1063/1.3482663

Figures

Image of FIG. 1.
FIG. 1.

Cross sections for the reaction of with as a function of kinetic energy in the center-of-mass frame (lower axis) and laboratory frame (upper axis). The best fit to the data using Eq. (2) with parameters of Table II 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 at 4.478 eV.

Image of FIG. 2.
FIG. 2.

Cross sections for the reaction of with as a function of kinetic energy in the center-of-mass frame (lower axis) and laboratory frame (upper axis). The best fit to the data using Eq. (2) with parameters of Table II 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 at 4.556 eV.

Image of FIG. 3.
FIG. 3.

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

Image of FIG. 4.
FIG. 4.

calculations of the PESs for the interaction of with in symmetry as a function of the bond angle in degrees. Dotted lines indicate the experimental energy zero, corresponding to the reactants at 0.0 eV, and the experimental energy of the products, 1.95 eV above the reactants. Circles indicate avoided surface crossings in (closed) and (open) symmetry.

Image of FIG. 5.
FIG. 5.

Product branching fractions for reactions of , , and with HD as a function of kinetic energy.

Tables

Generic image for table
Table I.

Electronic states and populations of Hf 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.

Theoretical geometries and energies for . (Results of and B3LYP/Def2TZVPP (in italics) calculations. Energies for H at these levels of theory are −0.502 257 (−0.498545) ).

Generic image for table
Table IV.

Bond energies (eV) calculated for the two lowest lying states of at several levels of theory including zero point energies.

Generic image for table
Table V.

Theoretical geometries and energies for calculated at the level of theory.

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/content/aip/journal/jcp/133/12/10.1063/1.3482663
2010-09-24
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Guided ion beam and theoretical study of the reactions of Hf+ with H2, D2, and HD
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/12/10.1063/1.3482663
10.1063/1.3482663
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