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Theoretical study of the multiplet branching of the SD product in the reaction
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10.1063/1.2790441
/content/aip/journal/jcp/127/15/10.1063/1.2790441
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/15/10.1063/1.2790441
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Schematic diagram of the reaction path for the reaction. Only the lowest-energy PES is shown in the reactant arrangement.

Image of FIG. 2.
FIG. 2.

Energy level diagram for the lower rotational/fine-structure levels of . The fine-structure manifolds are labeled and and correspond to and , respectively. For each , there are two -doublet levels, of nominal and reflection symmetry; the energy differences between them are small, and the levels are not separately plotted in the diagram. Since the spin-orbit splitting is much greater than the rotational spacings, follows Hund’s case (a) coupling fairly closely.

Image of FIG. 3.
FIG. 3.

Contour plots of the SH–H PESs for the (upper panel) and (lower panel) states for a fixed OH internuclear separation . The values of the contours are given in . Note that corresponds to linear SHH.

Image of FIG. 4.
FIG. 4.

Contour plots of the SH–H PESs for the (upper panel) and (lower panel) states. See caption to Fig. 3 for details.

Image of FIG. 5.
FIG. 5.

Comparison of reactive cross sections at a collision energy of . The cross sections were obtained from single-PES CS statistical model calculations using the PES presented in the present paper and that of Ho et al. (Ref. 40). Since the open-shell nature of the SH product is not explicitly considered in single-PES calculations, the rotational quantum numbers are integers, designated in conventional spectroscopic notation as .

Image of FIG. 6.
FIG. 6.

Integral cross sections for formation of at a collision energy of for the energetically accessible vibrational levels (upper panel) and (lower panel). The cross sections for formation of SD products in each fine-structure manifold and each -doublet level are shown separately.

Image of FIG. 7.
FIG. 7.

Partial cross sections for formation of products in the (solid) and (dashed) -doublet levels, as a function of the product helicity quantum number , at a collision energy of .

Image of FIG. 8.
FIG. 8.

Comparison of the rotational fine-structure state distribution of the products from the reaction computed in the present study (open symbols connected with solid lines), at a collision energy of , and that measured experimentally (filled symbols) by Khachatrian and Dagdigian (Ref. 38). The experimental data have been scaled so that their sum equals the sum, over both fine-structure manifolds, of the computed cross sections. The solid and open points present cross sections for formation of the and -doublet levels, respectively.

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/content/aip/journal/jcp/127/15/10.1063/1.2790441
2007-10-19
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical study of the multiplet branching of the SD product in the S(D1)+D2→SD(Π2)+D reaction
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/15/10.1063/1.2790441
10.1063/1.2790441
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