Probing Centrifugal Barriers in Unimolecular Dissociation of the Allyl Radical

2005 ◽  
Vol 109 (6) ◽  
pp. 962-964 ◽  
Author(s):  
Luca Castiglioni ◽  
Andreas Bach ◽  
Peter Chen
Keyword(s):  
Unimolecular Dissociation ◽  
Allyl Radical

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations

2019 ◽  
Author(s):  
Riccardo Spezia ◽  
Hichem Dammak
Keyword(s):  
Degrees Of Freedom ◽  
Molecular Simulations ◽  
Zero Point ◽  
Thermal Bath ◽  
Unimolecular Dissociation ◽  
Point Energy ◽  
Rotational Degrees Of Freedom ◽  
The Difference ◽  
Nuclear Effects

<div> <div> <div> <p>In the present work we have investigated the possibility of using the Quantum Thermal Bath (QTB) method in molecular simulations of unimolecular dissociation processes. Notably, QTB is aimed in introducing quantum nuclear effects with a com- putational time which is basically the same as in newtonian simulations. At this end we have considered the model fragmentation of CH4 for which an analytical function is present in the literature. Moreover, based on the same model a microcanonical algorithm which monitor zero-point energy of products, and eventually modifies tra- jectories, was recently proposed. We have thus compared classical and quantum rate constant with these different models. QTB seems to correctly reproduce some quantum features, in particular the difference between classical and quantum activation energies, making it a promising method to study unimolecular fragmentation of much complex systems with molecular simulations. The role of QTB thermostat on rotational degrees of freedom is also analyzed and discussed. </p> </div> </div> </div>

Mass spectrometric study of allyl radical, allyl bromide and 1,5-hexadiene interactions with oxides; Cobalt suboxide Co3O4

1979 ◽  
Vol 44 (7) ◽  
pp. 2009-2014 ◽  
Author(s):  
Jana Nováková ◽  
Zdeněk Dolejšek
Keyword(s):  
Room Temperature ◽  
Allyl Bromide ◽  
Catalytic Properties ◽  
Mass Spectrometric Study ◽  
Spectrometric Study ◽  
Flow Conditions ◽  
Allyl Radical ◽  
Knudsen Flow ◽  
Thermally Activated ◽  
Radical Interaction

Products of (a) allyl radical interaction with unheated Co3O4, (b) thermally activated 1,5-hexadiene or thermally activated allyl bromide with unheated Co3O4, (c) moderately heated Co3O4 with unheated 1,5-hexadiene or allyl bromide were studied under Knudsen flow conditions. Cobalt suboxide Co3O4, a typical catalyst of deep oxidations yielded acrolein in reaction with allyl radicals as early as at the room temperature of the catalyst. A similar acrolein formation was also observed in the allyl radical interaction with other oxides exhibiting different catalytic properties. It appears that acrolein is in general the primary product of the allyl radical interaction with the oxides. The results are discussed and compared with previous data obtained with MoO3.

Unimolecular dissociation rates by a semiclassical analysis of quantum resonance lifetimes

1987 ◽  
Vol 133 (6) ◽  
pp. 531-537 ◽  
Author(s):  
Vincenzo Aquilanti ◽  
Simonetta Cavalli ◽  
Gaia Grossi
Keyword(s):  
Unimolecular Dissociation ◽  
Semiclassical Analysis ◽  
Quantum Resonance

Microcanonical rates for the unimolecular dissociation of the ethyl radical

1999 ◽  
Vol 110 (12) ◽  
pp. 5485-5488 ◽  
Author(s):  
Thomas Gilbert ◽  
Thomas L. Grebner ◽  
Ingo Fischer ◽  
Peter Chen
Keyword(s):  
Unimolecular Dissociation ◽  
Ethyl Radical
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