Single Transition State Serves Two Mechanisms. Ab Initio Classical Trajectory Calculations of the Substitution−Electron Transfer Branching Ratio in CH2O•-+ CH3Cl

2004 ◽  
Vol 108 (40) ◽  
pp. 8526-8532 ◽  
Author(s):  
Jie Li ◽  
Xiaosong Li ◽  
Sason Shaik ◽  
H. Bernhard Schlegel
Keyword(s):  
Electron Transfer ◽  
Transition State ◽  
Ab Initio ◽  
Branching Ratio ◽  
Classical Trajectory ◽  
Trajectory Calculations ◽  
Single Transition

Direct ab initio classical trajectory calculations for the N(2D)+CH4 insertion reaction

1999 ◽  
Vol 492 (1-3) ◽  
pp. 151-158 ◽  
Author(s):  
T. Takayanagi ◽  
Y. Kurosaki
Keyword(s):  
Ab Initio ◽  
Classical Trajectory ◽  
Insertion Reaction ◽  
Trajectory Calculations

Ab Initio Molecular Dynamics Study of the Reaction of U+and U2+with H2O in the Gas Phase: Direct Classical Trajectory Calculations

2013 ◽  
Vol 117 (18) ◽  
pp. 3761-3770 ◽  
Author(s):  
Peng Li ◽  
Wenxia Niu ◽  
Xiaofeng Tian ◽  
Tao Gao ◽  
Hongyan Wang
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Gas Phase ◽  
Classical Trajectory ◽  
Ab Initio Molecular Dynamics ◽  
Trajectory Calculations

Ab initio molecular dynamics studies of the OH+D2→HOD+D reaction: Direct classical trajectory calculations by MP2

2008 ◽  
Vol 354 (1-3) ◽  
pp. 142-147 ◽  
Author(s):  
Xiaofeng Tian ◽  
Tao Gao ◽  
Na He ◽  
Zhihui Zhang
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Classical Trajectory ◽  
Ab Initio Molecular Dynamics ◽  
Trajectory Calculations

scholarly journals Ab initio and transition state theory study of the OH + HO2 → H2O + O2(3Σg−)/O2(1Δg) reactions: yield and role of O2(1Δg) in H2O2 decomposition and in combustion of H2

2018 ◽  
Vol 20 (6) ◽  
pp. 4478-4489 ◽  
Author(s):  
M. Monge-Palacios ◽  
S. Mani Sarathy
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Rate Constants ◽  
Transition State Theory ◽  
Initial Conditions ◽  
Branching Ratio ◽  
State Theory ◽  
H2o2 Decomposition ◽  
P Rate

Rate constants for the reactions OH + HO2 → H2O + O2(3Σg−)/O2(1Δg) have been calculated. The branching ratio to O2(1Δg) is small, and thus particular initial conditions are needed for O2(1Δg) to play a role in combustion.

Dynamics of the Cl+D2 reaction: a comparison of crossed molecular beam experiments with quasi-classical trajectory calculations on a new ab initio potential energy surface

2000 ◽  
Vol 328 (4-6) ◽  
pp. 500-508 ◽  
Author(s):  
Nadia Balucani ◽  
Laura Cartechini ◽  
Piergiorgio Casavecchia ◽  
Gian Gualberto Volpi ◽  
F.Javier Aoiz ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Molecular Beam ◽  
Energy Surface ◽  
Classical Trajectory ◽  
Trajectory Calculations ◽  
Crossed Molecular Beam
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