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Quasiclassical trajectory calculations for Li(22PJ) + H2 → LiH(X1Σ+) + H: Influence by vibrational excitation and translational energy
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10.1063/1.3519801
/content/aip/journal/jcp/134/3/10.1063/1.3519801
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/3/10.1063/1.3519801

Figures

Image of FIG. 1.
FIG. 1.

Contour plot of the 2A′ surface as a function of LiH distance (R 3) and HLiH bending angle (ϕ), while the other LiH distance (R 1) is fixed at 1.6 Å, the equilibrium bond length of a free LiH. The reference potential energy of 0 eV corresponds to a C2v configuration in which the distance between Li and the center of H2 is 7.0 Å and R 2 is 0.74 Å, the equilibrium distance of H2.

Image of FIG. 2.
FIG. 2.

Contour plot of the 1A′ surface as a function of LiH distance (R 3) and HLiH bending angle (ϕ), while the other LiH distance (R 1) is fixed at 1.6 Å. The reference potentail energy as 0 eV corresponds to a C configuration in which the distance between Li and the center of H2 is 7.0 Å and R 2 is 0.74 Å, the equilibrium distance of H2.

Image of FIG. 3.
FIG. 3.

Impact parameter dependence of the opacity functions for the Li(22P) plus H2(v = 0) reaction at collision energy of 2.026 kcal/mol. The initial interatomic separation of Li–H2 is 10 Å.

Image of FIG. 4.
FIG. 4.

Vibrational state distributions of LiH in the Li(22P) reactions with H2(v = 0) at (a) collisional energy of 2.026 kcal/mol and (b) collisional energy of 14.85 kcal/mol, or (c) with H2(v = 1) at collisional energy of 2.026 kcal/mol.

Image of FIG. 5.
FIG. 5.

Rotational state distributions of LiH in v′ = 0 level. H2 is in the quantum level of (a) (v, j) = (0, 1) with collisional energy at 2.026 kcal/mol, (b) (v, j) = (0, 1) with collisional energy at 14.85 kcal/mol, and (c) (v, j) = (1, 1) with collisional energy at 2.026 kcal/mol.

Image of FIG. 6.
FIG. 6.

Evolution of trajectories for LiH (v′ = 0, j′) produced in the H2(v = 0, j = 1) reaction: (a) j′ = 4 and (b) j′ = 27, and (c) the HLiH bending angle dependence.

Image of FIG. 7.
FIG. 7.

Evolution of trajectories for LiH (v′ = 0, j′) produced in the H2(v = 1, j = 1) reaction: (a) j′ = 4 and (b) j′ = 27, and (c) the HLiH bending angle dependence.

Image of FIG. 8.
FIG. 8.

(a) H–H separation spread and (b) Jacobi angle spread of the collision complex LiH2 in the reactions with H2(v = 0, j = 1). The data are acquired when the trajectories just transit to the lower surface.

Image of FIG. 9.
FIG. 9.

(a) H–H separation spread and (b) Jacobi angle spread of the collision complex LiH2 in the reaction with H2(v = 1, j = 1). The data are acquired when the reactive trajectories just transit to the lower surface.

Tables

Generic image for table
Table I.

Parameters of two-body term potential fitting for the Li(22S, 22P) plus H2 reaction.

Generic image for table
Table II.

Parameters of three-body term potential fitting for the Li(22S, 22P) plus H2 reaction.

Generic image for table
Table III.

Dynamical parameters obtained in the QCT calculations.

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/content/aip/journal/jcp/134/3/10.1063/1.3519801
2011-01-21
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quasiclassical trajectory calculations for Li(22PJ) + H2 → LiH(X1Σ+) + H: Influence by vibrational excitation and translational energy
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/3/10.1063/1.3519801
10.1063/1.3519801
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