On the Competition between Predissociation and Direct Dissociation in Deuterium Chloride Ions (DCl(+)).

J Chem Theory Comput

Stephanov Institute of Physics, National Academy of Science, Nezavisimosti ave. 70, 220602 Mink, Republic of Belarus, and Philipps Universität Marburg, Fachbereich Chemie, Hans Meerwein Strasse, 35032 Marburg, Germany.

Published: November 2006

The competition between direct dissociation and predissociation in DCl(+) ions prepared in the A(2)Σ(+) state has been investigated numerically by solving the time dependent Schrödinger equation. This work concentrates on the rovibronic states (vA;NA) with vA = 8 and NA = 60-65, which are close to the top of a centrifugal barrier. We find that the relative yield of D(+) (by direct dissociation) and Cl(+) (by predissociation) strongly depends on the excitation frequency, intensity, and duration. Investigation of the time dependence of the product yields provides evidence for significant multichannel interactions.

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Source
http://dx.doi.org/10.1021/ct600217tDOI Listing

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