An improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: Application to the hydrogen abstraction reactions μ+CH4, H+CH4, D+CH4, and CH3+CH4

2009 ◽  
Vol 131 (4) ◽  
pp. 044111 ◽  
Author(s):  
Simon T. Banks ◽  
Christofer S. Tautermann ◽  
Sarah M. Remmert ◽  
David C. Clary
Keyword(s):  
Quantum Dynamics ◽  
Hydrogen Abstraction

scholarly journals Quantum Dynamics of Hydrogen Abstraction from Metal Surfaces.

Shinku ◽  
2002 ◽  
Vol 45 (5) ◽  
pp. 443-447 ◽  
Author(s):  
Yoshio MIURA ◽  
Hideaki KASAI ◽  
Ayao OKIJI
Keyword(s):  
Quantum Dynamics ◽  
Metal Surfaces ◽  
Hydrogen Abstraction

Mode-specific quantum dynamics and kinetics of the hydrogen abstraction reaction OH + H2O → H2O + OH

2019 ◽  
Vol 21 (43) ◽  
pp. 24054-24060
Author(s):  
Rui Zheng ◽  
Yongfa Zhu ◽  
Hongwei Song
Keyword(s):  
Synergistic Effect ◽  
Quantum Dynamics ◽  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Bending Modes ◽  
Kinetics Of ◽  
Hydrogen Abstraction Reaction ◽  
Specific Quantum

The synergistic effect between the reactant stretching and bending modes on promoting the reaction.

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).

A Reinvestigation of the Deceptively Simple Reaction of Toluene with ●OH, and the Fate of the Benzyl Radical. I. a Combined Thermodynamic and Kinetic Study on the Competition Between ●OH Addition and Hydrogen Abstraction Reactions.

2019 ◽  
Author(s):  
Zoi Salta ◽  
Agnie M. Kosmas ◽  
Marc E. Segovia ◽  
Martina Kieninger ◽  
Oscar Ventura ◽  
...  
Keyword(s):  
Density Functional ◽  
Room Temperature ◽  
Hydrogen Abstraction ◽  
Reaction Rates ◽  
Composite Model ◽  
Alternative Mechanism ◽  
Radical Intermediate ◽  
Experimental Conditions ◽  
Methyl Group ◽  
Benzyl Radical

This work reports density functional and composite model chemistry calculations performed on the reactions of toluene with the hydroxyl radical. Both experimentally observed H-abstraction from the methyl group and possible additions to the phenyl ring were investigated. Reaction enthalpies and heights of the barriers suggest that H-abstraction is more favorable than ●OH addition to the ring. The calculated reaction rates at room temperature and the radical-intermediate product fractions support this view. This is somehow contradictory with the fact that, under most experimental conditions, cresols are observed in a larger concentration than benzaldehyde. Since the accepted mechanism for benzaldehyde formation involves H-abstraction, a contradiction arises that begs for an explanation. In this first part of our work we give the evidences that support the preference of hydrogen abstraction over ●OH addition and suggest an alternative mechanism which shows that cresols can actually arise also from the former reaction and not only from the latter.

A Reinvestigation of the Deceptively Simple Reaction of Toluene with ●OH, and the Fate of the Benzyl Radical. I. a Combined Thermodynamic and Kinetic Study on the Competition Between ●OH Addition and Hydrogen Abstraction Reactions.

2019 ◽  
Author(s):  
Zoi Salta ◽  
Agnie M. Kosmas ◽  
Marc E. Segovia ◽  
Martina Kieninger ◽  
Oscar Ventura ◽  
...  
Keyword(s):  
Density Functional ◽  
Room Temperature ◽  
Hydrogen Abstraction ◽  
Reaction Rates ◽  
Composite Model ◽  
Alternative Mechanism ◽  
Radical Intermediate ◽  
Experimental Conditions ◽  
Methyl Group ◽  
Benzyl Radical

This work reports density functional and composite model chemistry calculations performed on the reactions of toluene with the hydroxyl radical. Both experimentally observed H-abstraction from the methyl group and possible additions to the phenyl ring were investigated. Reaction enthalpies and heights of the barriers suggest that H-abstraction is more favorable than ●OH addition to the ring. The calculated reaction rates at room temperature and the radical-intermediate product fractions support this view. This is somehow contradictory with the fact that, under most experimental conditions, cresols are observed in a larger concentration than benzaldehyde. Since the accepted mechanism for benzaldehyde formation involves H-abstraction, a contradiction arises that begs for an explanation. In this first part of our work we give the evidences that support the preference of hydrogen abstraction over ●OH addition and suggest an alternative mechanism which shows that cresols can actually arise also from the former reaction and not only from the latter.

Classical and Quantum Dynamics

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

The Quantum Dynamics of an Excess Proton in Water.

1995 ◽  
Author(s):  
J. Lobaugh ◽  
Gregory A. Voth
Keyword(s):  
Quantum Dynamics

Quantum Resonances: Line Profiles and Dynamics

2003 ◽  
Vol 68 (3) ◽  
pp. 529-553 ◽  
Author(s):  
Ivana Paidarová ◽  
Philippe Durand
Keyword(s):  
Hydrogen Atom ◽  
Operator Theory ◽  
Quantum Dynamics ◽  
Line Profiles ◽  
Static Electric Field ◽  
Reversal Effect ◽  
Quantum Resonances ◽  
Energy Dependent ◽  
Effective Hamiltonians

The wave operator theory of quantum dynamics is reviewed and applied to the study of line profiles and to the determination of the dynamics of interacting resonances. Energy-dependent and energy-independent effective Hamiltonians are investigated. The q-reversal effect in spectroscopy is interpreted in terms of interfering Fano profiles. The dynamics of an hydrogen atom subjected to a strong static electric field is revisited.

Sign in / Sign up

Export Citation Format

Share Document