Reaction‐path analysis of the tunneling splitting in fluxional molecules: Application to the degenerate rearrangement of hydrogen fluoride dimer

1986 ◽  
Vol 85 (9) ◽  
pp. 4997-5003 ◽  
Author(s):  
Gene C. Hancock ◽  
Paul Rejto ◽  
Rozeanne Steckler ◽  
Franklin B. Brown ◽  
David W. Schwenke ◽  
...  
Keyword(s):  
Path Analysis ◽  
Hydrogen Fluoride ◽  
Reaction Path ◽  
Tunneling Splitting ◽  
Degenerate Rearrangement

Reaction path analysis of the rate of unimolecular isomerization

1993 ◽  
Vol 99 (12) ◽  
pp. 9585-9590 ◽  
Author(s):  
Soonmin Jang ◽  
Stuart A. Rice
Keyword(s):  
Path Analysis ◽  
Reaction Path

Semiclassical reaction‐path methods applied to calculate the tunneling splitting in ammonia

1985 ◽  
Vol 83 (9) ◽  
pp. 4451-4455 ◽  
Author(s):  
Franklin B. Brown ◽  
Susan C. Tucker ◽  
Donald G. Truhlar
Keyword(s):  
Reaction Path ◽  
Tunneling Splitting

The Mechanism Analysis of O Radical Effect on Ignition of Methane/Air Mixture

2013 ◽  
Vol 437 ◽  
pp. 253-256
Author(s):  
Yong Li ◽  
Huai Rong Shen
Keyword(s):  
Sensitivity Analysis ◽  
Path Analysis ◽  
Physical Mechanism ◽  
Reaction Path ◽  
Ignition Time ◽  
Numerical Results ◽  
Mechanism Analysis

In order to show the physical mechanism of O radical on ignition of methane/air mixture, based on GRI-Mech3.0, the ignition were carried on by solving the mode of the closed reactors. It was found that the influence law on O radical effect on ignition of methane/air mixture. The numerical results indicate that the ignition time reduced about 94.7% by adding radicals of the 0.5% O. By using reaction path analysis and sensitivity analysis, the results have disciplinarian on the detailed kinetic enhancements of radicals on O radical on ignition of methane/air.

Reaction Path Analysis of the “Tunable” Photoisomerization Selectivity of Free and Locked Retinal Chromophores

2002 ◽  
Vol 124 (15) ◽  
pp. 4124-4134 ◽  
Author(s):  
Luca De Vico ◽  
Christopher S. Page ◽  
Marco Garavelli ◽  
Fernando Bernardi ◽  
Riccardo Basosi ◽  
...  
Keyword(s):  
Path Analysis ◽  
Reaction Path

scholarly journals A taxonomy of integral reaction path analysis

2006 ◽  
Vol 10 (4) ◽  
pp. 559-579 ◽  
Author(s):  
Joseph F. Grcar ◽  
Marcus S. Day ◽  
John B. Bell
Keyword(s):  
Path Analysis ◽  
Reaction Path

Reaction path analysis of propene selective oxidation over V2O5 and V2O5/TiO2

2012 ◽  
Vol 295 ◽  
pp. 195-206 ◽  
Author(s):  
Konstantinos Alexopoulos ◽  
Marie-Françoise Reyniers ◽  
Guy B. Marin
Keyword(s):  
Path Analysis ◽  
Selective Oxidation ◽  
Reaction Path

Ab Initio Reaction Path Analysis of Benzene Hydrogenation to Cyclohexane on Pt(111)†

2005 ◽  
Vol 109 (6) ◽  
pp. 2064-2073 ◽  
Author(s):  
Mark Saeys ◽  
M.-F. Reyniers ◽  
M. Neurock ◽  
G. B. Marin
Keyword(s):  
Path Analysis ◽  
Ab Initio ◽  
Reaction Path ◽  
Benzene Hydrogenation

Reaction path analysis. 2. The nine-atom family

1976 ◽  
Vol 98 (23) ◽  
pp. 7221-7225 ◽  
Author(s):  
L. J. Guggenberger ◽  
E. L. Muetterties
Keyword(s):  
Path Analysis ◽  
Reaction Path
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