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Quasi-classical trajectories study of Ne2Br2(B) vibrational predissociation: Kinetics and product distributions
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10.1063/1.3700156
/content/aip/journal/jcp/136/14/10.1063/1.3700156
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/14/10.1063/1.3700156

Figures

Image of Scheme 1.
Scheme 1.

Representation of the VP of a generic Rg1Rg2BC vdW molecule, showing the (S 1(2)) sequential, as well as concerted (C 1) without and (C 2) with molecular formation mechanisms.

Image of FIG. 1.
FIG. 1.

Coordinate set for a prototypical Rg1Rg2BC vdW molecule in its body-fixed reference frame.

Image of FIG. 2.
FIG. 2.

Time evolution of the population of all complexes involved in the vibrational predissociation of Ne2Br2(B, v′ = 21): (a) QCT and (b) CCCS calculations.

Image of FIG. 3.
FIG. 3.

Dependence between dissociation lifetimes and final vibrational states in the vibrational predissociation of NeBr2 from v′ = 23: (a) 2-DOF and (b) 3-DOF model.

Image of FIG. 4.
FIG. 4.

Schematic view of the main structures in the SOS of a 2-DOF model for the VP of a generic triatomic: separatrix (red, continuous line), outgoing (green, dashed line), and incoming (blue, dashed line) fluxes.

Image of FIG. 5.
FIG. 5.

Rotational distributions in the vibrational predissociation of Ne2Br2(B), for (a) NeBr2 intermediate complex and (b) Br2 diatomic product. P X (j) is the quantum distribution used to generate the quasi-classical initial conditions.

Tables

Generic image for table
Table I.

Morse parameters for the various pair interactions in Ne2Br2.

Generic image for table
Table II.

Experimental47 and theoretical—this work and MDQT11—lifetimes (in ps) in the vibrational predissociation of Ne2Br2(B, v′ = 16–23).

Generic image for table
Table III.

Energies (in cm−1) in the vibrational predissociation of Ne2Br2(B, v′) (see text for full details).

Generic image for table
Table IV.

Experimental47 and theoretical (this work) branching ratios in the vibrational predissociation of Ne2Br2(B, v′).

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/content/aip/journal/jcp/136/14/10.1063/1.3700156
2012-04-09
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quasi-classical trajectories study of Ne2Br2(B) vibrational predissociation: Kinetics and product distributions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/14/10.1063/1.3700156
10.1063/1.3700156
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