Reaction dynamics of temperature-variable anion water clusters studied with crossed beams and by direct dynamics

2012 ◽  
Vol 157 ◽  
pp. 41 ◽  
Author(s):  
R. Otto ◽  
J. Xie ◽  
J. Brox ◽  
S. Trippel ◽  
M. Stei ◽  
...  
Keyword(s):  
Water Clusters ◽  
Reaction Dynamics ◽  
Direct Dynamics ◽  
Temperature Variable ◽  
Crossed Beams

Transition state dynamics and a QM/MM model for the Cl– + C2H5Cl SN2 reaction

2004 ◽  
Vol 82 (6) ◽  
pp. 891-899 ◽  
Author(s):  
Lipeng Sun ◽  
Eunkyung Chang ◽  
Kihyung Song ◽  
William L Hase
Keyword(s):  
Hydrogen Atom ◽  
Transition State ◽  
Reaction Dynamics ◽  
Vibrational Frequencies ◽  
Dynamics Simulation ◽  
Rrkm Theory ◽  
Direct Dynamics ◽  
Sn2 Reaction ◽  
Classical Trajectories ◽  
Link Atom

A MP2/6-31G* direct dynamics simulation is used to study the dynamics of the central barrier [Cl-C2H5-Cl]– for the Cl– + C2H5 SN2 reaction. The majority of the trajectories move off the central barrier to form the Cl––C2H5Cl complex and appear to undergo efficient IVR as assumed by RRKM theory. However, some of the trajectories move directly to products without forming the complex, a non-RRKM result. A hydrogen atom link-atom QM/MM model is described for studying the dynamics of [X-CH2R-Y]– central barriers with the -R substituent. The model is used to calculate vibrational frequencies for the [Cl-C2H5-Cl]– central barrier.Key words: SN2 reaction dynamics, RRKM theory, QM/MM model, central barrier dynamics, direct dynamics classical trajectories.

Direct Dynamics Simulations of the Unimolecular Decomposition of the Randomly Excited 1CH2O2 Criegee Intermediate. Comparison with 3CH2 + 3O2 Reaction Dynamics

2020 ◽  
Vol 124 (9) ◽  
pp. 1821-1828
Author(s):  
Yuxuan Yao ◽  
Sandhiya Lakshmanan ◽  
Subha Pratihar ◽  
William L. Hase
Keyword(s):  
Reaction Dynamics ◽  
Unimolecular Decomposition ◽  
Direct Dynamics ◽  
Dynamics Simulations

Reaction Dynamics of NO+ with Water Clusters

2021 ◽  
Author(s):  
Hiroto Tachikawa
Keyword(s):  
Water Clusters ◽  
Reaction Dynamics

scholarly journals Insights into the dynamics of evaporation and proton migration in protonated water clusters from Large-scale Born-Oppenheimer direct dynamics

2012 ◽  
Vol 34 (7) ◽  
pp. 533-544 ◽  
Author(s):  
Vladimir V. Rybkin ◽  
Anton O. Simakov ◽  
Vebjørn Bakken ◽  
Simen Reine ◽  
Thomas Kjaergaard ◽  
...  
Keyword(s):  
Large Scale ◽  
Water Clusters ◽  
Direct Dynamics ◽  
Proton Migration

Expériences sur l’essai au choc à température variable

1909 ◽  
Vol 6 (1) ◽  
pp. 94-101 ◽  
Author(s):  
Léon Guillet ◽  
L. Révillon
Keyword(s):  
Temperature Variable

Reaction Dynamics — Recent Advances

1991 ◽  
Vol 174 (Part_2) ◽  
pp. 225-225
Author(s):  
Wolfgang Schirmer
Keyword(s):  
Reaction Dynamics ◽  
Recent Advances
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