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A crossed beams and ab initio investigation on the formation of cyanodiacetylene in the reaction of cyano radicals with diacetylene
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10.1063/1.3152714
/content/aip/journal/jcp/130/23/10.1063/1.3152714
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/23/10.1063/1.3152714
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Top: Selected TOF data recorded at mass to charge of 75 in the reaction of cyano radicals with diacetylene. Bottom: Corresponding laboratory angular distribution of ion counts recorded at mass to charge of 75 . In both figures, the circles are the experimental data and the solid lines the fits. CM defines the CM angle.

Image of FIG. 2.
FIG. 2.

CM translational (lower) and angular distributions (upper) of the cyanodiacetylene (HCCCCCN) product formed in the reaction of cyano radicals with diacetylene. The hatched areas account for the experimental error limits of the laboratory angular distribution as well as the peak velocity and speed ratio. The solid line presents the “best fit.”

Image of FIG. 3.
FIG. 3.

CM velocity contour flux map for the reaction of ground state cyano radicals (left; 0°) with diacetylene (right; 180°) forming atomic hydrogen plus the cyanodiacetylene molecule. The colors connect data points with an identical flux and range from highest flux (red) to lowest flux (yellow). The units of axis are given in (see legend).

Image of FIG. 4.
FIG. 4.

PES of the reaction of cyano radicals with diacetylene molecules under single collision conditions to form cyanodiacetylene in low temperature environments computed at the level of theory. Relative energies are given with respect to the separated reactants in . Bold numbers show relative energies of the products calculated at the level. The accuracy of all energies is expected to be . Also shown are the structures of higher energy isomers of cyanodiacetylene. Bond angles and lengths are given in degrees and angstrom, respectively, for selected species (Ref. 57).

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/content/aip/journal/jcp/130/23/10.1063/1.3152714
2009-06-17
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A crossed beams and ab initio investigation on the formation of cyanodiacetylene in the reaction of cyano radicals with diacetylene
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/23/10.1063/1.3152714
10.1063/1.3152714
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