PMID: 11605270Oct 19, 2001Paper

Size evolution of the vibrational predissociation process in Br2...Nen clusters: simulation and kinetic study

Faraday Discussions
B MiguelN Halberstadt

Abstract

A hybrid quantum-classical simulation of the vibrational predissociation of Br2...Nen, (n = 2-11) clusters in the B electronic state is carried out. The time-evolution of the reactants, products, and intermediates is analyzed by a kinetic mechanism consisting of three elementary steps: direct vibrational predissociation (VP), intramolecular vibrational redistribution (IVR), and evaporative cooling (EC). The importance of intramolecular vibrational redistribution followed by evaporative cooling relative to direct vibrational predissociation is shown to increase rapidly with increasing cluster size. Final product state distributions reveal that only one or less Br2 stretching quantum per neon atom is required in order to achieve complete dissociation (n quanta for n < or = 9 and n - 1 for n = 10 and 11). The proportion of available energy going into translation is proposed as a parameter to study the statistical behavior of the Van der Waals clusters. It is shown to depend only on the number of remaining degrees of freedom, a characteristic of a statistical behavior, for n > or = 3.

Citations

Apr 17, 2012·The Journal of Chemical Physics·Wilmer Arbelo-GonzálezDmitrii V Shalashilin
Jul 10, 2010·The Journal of Chemical Physics·Jordan M PioKenneth C Janda
Feb 10, 2011·The Journal of Chemical Physics·Stewart K ReedDmitrii V Shalashilin
Feb 7, 2012·The Journal of Physical Chemistry. B·Adolfo BastidaSebastián Fernández-Alberti

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