Quantum dynamics of unimolecular dissociation reaction HFCO→HF+CO

1998 ◽  
Vol 109 (22) ◽  
pp. 9783-9794 ◽  
Author(s):  
Takeshi Yamamoto ◽  
Shigeki Kato
Keyword(s):  
Quantum Dynamics ◽  
Unimolecular Dissociation ◽  
Dissociation Reaction

scholarly journals Full-dimensional quantum dynamics study on the mode-specific unimolecular dissociation reaction of HFCO

2000 ◽  
Vol 112 (18) ◽  
pp. 8006-8016 ◽  
Author(s):  
Takeshi Yamamoto ◽  
Shigeki Kato
Keyword(s):  
Quantum Dynamics ◽  
Unimolecular Dissociation ◽  
Dissociation Reaction

Quantum dynamics of the photoinitiated unimolecular dissociation of HOCO

2002 ◽  
Vol 117 (24) ◽  
pp. 11139-11145 ◽  
Author(s):  
Hua-Gen Yu ◽  
James T. Muckerman
Keyword(s):  
Quantum Dynamics ◽  
Unimolecular Dissociation

THE NOTHING THAT REALLY IS!

2016 ◽  
Vol 12 (1) ◽  
pp. 4172-4177
Author(s):  
Abdul Malek
Keyword(s):  
Quantum Dynamics ◽  
Theoretical Physics ◽  
Historical Evolution ◽  
Proper Understanding ◽  
Physical Universe ◽  
Wave Particle Duality ◽  
Negative Effect ◽  
Materialist Interpretation

The denial of the existence of contradiction is at the root of all idealism in epistemology and the cause for alienations.  This alienation has become a hindrance for the understanding of the nature and the historical evolution mathematics itself and its role as an instrument in the enquiry of the physical universe (1). A dialectical materialist approach incorporating  the role of the contradiction of the unity of the opposites, chance and necessity etc., can provide a proper understanding of the historical evolution of mathematics and  may ameliorate  the negative effect of the alienation in modern theoretical physics and cosmology. The dialectical view also offers a more plausible materialist interpretation of the bewildering wave-particle duality in quantum dynamics (2).

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>

Classical and Quantum Dynamics

1994 ◽  
Author(s):  
Walter Dittrich ◽  
Martin Reuter
Keyword(s):  
Quantum Dynamics
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