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Reaction of C2H2 + (n·ν2, m·ν5) with NO2: Reaction on the singlet and triplet surfaces
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10.1063/1.3517499
/content/aip/journal/jcp/134/3/10.1063/1.3517499
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/3/10.1063/1.3517499

Figures

Image of FIG. 1.
FIG. 1.

Cut through the two lowest energy potential surfaces for (C2H2+NO2)+ at infinite reactant separation (B3LYP/6-311+G**). The two coordinates shown are the NO2 bend (αONO) and symmetric stretch (rNO). The equilibrium geometries for NO2 + + C2H2 and for C2H2 + + NO2 are indicated by arrows (NO2: αONO = 134.3°, rNO = 1.193 Å; NO2 +: αONO = 180°, rNO = 1.118 Å).

Image of FIG. 2.
FIG. 2.

Reaction coordinate for the (NO2 + C2H2)+ system. Blue indicates species and reaction coordinates that are singlets, red indicates triplets, and green indicates doublets. The boxes giving percentages refer to the contribution of each channel to the total reactivity at a typical mid-range collision energy (0.44 eV).

Image of FIG. 3.
FIG. 3.

(a) Integral cross sections for production of NO+, C2H2O+, and NO2 + in reaction of ground state C2H2 + with NO2. (b) Cross sections for NO+ and C2H2O+ production in reaction of ground state NO2 + with C2H2. The insets to each frame compare the total reaction cross section (σtotal) with the collision cross section (σcollision).

Image of FIG. 4.
FIG. 4.

Lab frame vaxial distributions for the NO2 + product scaled to be proportional to the integral cross section at each energy. Points are experimental, and smooth curves are from simulations. The heavy vertical line in each frame indicates the lab velocity of the center-of-mass frame (〈Vcm〉).

Image of FIG. 5.
FIG. 5.

Lab frame vaxial distributions for the C2H2O+ product, scaled to be proportional to the integral cross section at each energy. Points are experimental, and smooth curves are from simulations. The heavy vertical line in each frame indicates the lab velocity of the center-of-mass frame (〈Vcm〉) and the line labeled VSS shows the spectator-stripping limit.

Image of FIG. 6.
FIG. 6.

Lab frame vaxial distributions for the NO+ product, scaled to be proportional to the integral cross section at each energy. Distributions are shown at both 1 × and 10 × scaling so that both the low velocity spike and broad components can be seen. Points are experimental, and smooth curves are from simulations. The heavy vertical line in each frame indicates the lab velocity of the center-of-mass frame (〈Vcm〉).

Image of FIG. 7.
FIG. 7.

(a) Comparison of the singlet collision cross section (0.25 × σcollision) with the sum of the cross sections for NO2 +, C2H2O+, and the broad NO+ component. (b) Comparison of the extracted singlet and triplet contributions to the NO+ cross section, with the triplet collision cross section (0.75 × σcollision).

Image of FIG. 8.
FIG. 8.

Effects of different C2H2 + vibrational levels on the cross sections. (a) NO2 + production. Middle Frame: C2H2O+ production (b) NO+ production.

Image of FIG. 9.
FIG. 9.

Effects of different C2H2 + vibrational levels on the vaxial distributions for CT at Ecol = 0.16 eV.

Tables

Generic image for table
Table I.

Product velocity distribution simulations results.

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/content/aip/journal/jcp/134/3/10.1063/1.3517499
2011-01-21
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Reaction of C2H2+ (n·ν2, m·ν5) with NO2: Reaction on the singlet and triplet surfaces
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/3/10.1063/1.3517499
10.1063/1.3517499
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