The unimolecular dissociation of HCO. IV. Variational calculation of Siegert states

1999 ◽  
Vol 110 (20) ◽  
pp. 9887-9897 ◽  
Author(s):  
Hans-Martin Keller ◽  
Reinhard Schinke
Keyword(s):  
Variational Calculation ◽  
Unimolecular Dissociation ◽  
Siegert States

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>

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

scholarly journals Stress-free state of the red blood cell membrane and the deformation of its skeleton

2012 ◽  
Vol 17 (2) ◽  
Author(s):  
Tjaša Švelc ◽  
Saša Svetina
Keyword(s):  
Blood Cell ◽  
Red Blood Cell ◽  
Variational Calculation ◽  
Lateral Distribution ◽  
Free State ◽  
Initial State ◽  
Proposed Model ◽  
Deformed State ◽  
Concentric Circles ◽  
Stress Free State

AbstractThe response of a red blood cell (RBC) to deformation depends on its membrane, a composite of a lipid bilayer and a skeleton, which is a closed, twodimensional network of spectrin tetramers as its bonds. The deformation of the skeleton and its lateral redistribution are studied in terms of the RBC resting state for a fixed geometry of the RBC, partially aspirated into a micropipette. The geometry of the RBC skeleton in its initial state is taken to be either two concentric circles, a references biconcave shape or a sphere. It is assumed that in its initial state the skeleton is distributed laterally in a homogeneous manner with its bonds either unstressed, presenting its stress-free state, or prestressed. The lateral distribution was calculated using a variational calculation. It was assumed that the spectrin tetramer bonds exhibit a linear elasticity. The results showed a significant effect of the initial skeleton geometry on its lateral distribution in the deformed state. The proposed model is used to analyze the measurements of skeleton extension ratios by the method of applying two modes of RBC micropipette aspiration.

Variational calculation of the dynamic third-order susceptibility of water

1995 ◽  
Vol 357 (3) ◽  
pp. 199-205 ◽  
Author(s):  
J.-R. Gabryl ◽  
C. Barbier ◽  
Ph. Lemaire ◽  
E.Nørby Svendsen
Keyword(s):  
Variational Calculation ◽  
Third Order ◽  
Order Susceptibility

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

Time-dependence of the isotope effects in the unimolecular dissociation of tertiary amine molecular ions

1991 ◽  
Vol 26 (10) ◽  
pp. 875-881 ◽  
Author(s):  
Steen Ingemann ◽  
Els Kluft ◽  
Nico M. M. Nibbering ◽  
Colin E. Allison ◽  
Peter J. Derrick ◽  
...  
Keyword(s):  
Time Dependence ◽  
Tertiary Amine ◽  
Isotope Effects ◽  
Molecular Ions ◽  
Unimolecular Dissociation
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