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Quasiclassical trajectory study of the reaction using a new ab initio potential energy surface
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10.1063/1.2238871
/content/aip/journal/jcp/125/13/10.1063/1.2238871
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/13/10.1063/1.2238871

Figures

Image of FIG. 1.
FIG. 1.

Illustration of the rebound and stripping mechanisms of reaction . The left part shows the rebound and the right part shows the stripping mechanism.

Image of FIG. 2.
FIG. 2.

Time dependence of the energy in the excited mode of . The mode energy is averaged over 41 trajectories.

Image of FIG. 3.
FIG. 3.

differential cross sections at the indicated energies and for vibrational state of indicated.

Image of FIG. 4.
FIG. 4.

partial differential cross sections (see text for definition) and initial collision energy of . The upper figure is for the ground state and lower figure is for the excited state.

Image of FIG. 5.
FIG. 5.

(left three panels) and (right three panels) rotational distributions (normed by the maximum to be 1) at collision energies as indicated.

Image of FIG. 6.
FIG. 6.

impact parameter dependent rotational distributions (normed by the maximum to be 1) at collision energy and .

Image of FIG. 7.
FIG. 7.

The impact parameter dependent reaction probabilities at the indicated initial collision energies for .

Image of FIG. 8.
FIG. 8.

Reaction cross sections for and their ratio vs the initial collision energy.

Image of FIG. 9.
FIG. 9.

vibrational energy distribution at initial collision energies as indicated for .

Image of FIG. 10.
FIG. 10.

Calculated and experimental (Ref. 11) laboratory-speed distributions at the initial collision energy of and for .

Tables

Generic image for table
Table I.

abstraction saddle point geometry and energy on the ZBB2 potential energy surface (PES) and other sources, as indicated.

Generic image for table
Table II.

Normal mode frequencies of indicated geometries on the ZBB2 potential energy surface (PES) and other source, as indicated.

Generic image for table
Table III.

abstraction (ABSP) and exchange (EXSP) saddle point geometries, energies, and harmonic frequencies on the ZBB3 and ZBB2 potential energy surfaces, and directly from ab initio calculations.

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/content/aip/journal/jcp/125/13/10.1063/1.2238871
2006-10-05
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quasiclassical trajectory study of the reaction H+CH4(ν3=0,1)→CH3+H2 using a new ab initio potential energy surface
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/13/10.1063/1.2238871
10.1063/1.2238871
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