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An ab initio potential surface describing abstraction and exchange for
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10.1063/1.2162532
/content/aip/journal/jcp/124/2/10.1063/1.2162532
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/2/10.1063/1.2162532

Figures

Image of FIG. 1.
FIG. 1.

Comparison of calculated and experimental (Ref. 3) rotational distribution of HD summed over vibrational states for the initial relative kinetic energy of 1.52 eV. The experimental data were obtained from results for HD( and 1) of Table I of Ref. 3. For this plot no experimental data are shown above 7, which is the highest value of for which data for both vibrational states was reported. Also the calculated distribution was normalized to agree with the maximum experimental value of 22. The calculated results are connected by straight-line segments to guide the eye.

Image of FIG. 2.
FIG. 2.

Rotational distribution of product for the initial relative kinetic energy of 1.52 eV. The results are connected by straight-line segments to guide the eye.

Tables

Generic image for table
Table I.

Comparison of the abstraction saddle point energy structures from the PES and present ab initio values. (Distances in angstroms and angles in degrees.) At this saddle point the H, , and C atoms are collinear.

Generic image for table
Table II.

Comparison of normal mode frequencies from the PES with the ab initio results for the indicated species.

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/content/aip/journal/jcp/124/2/10.1063/1.2162532
2006-01-11
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: An ab initio potential surface describing abstraction and exchange for H+CH4
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/2/10.1063/1.2162532
10.1063/1.2162532
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