Direct Dynamics Classical Trajectory Simulations of the O++ CH4Reaction at Hyperthermal Energies†

2005 ◽  
Vol 109 (17) ◽  
pp. 8431-8438 ◽  
Author(s):  
Lipeng Sun ◽  
George C. Schatz
Keyword(s):  
Classical Trajectory ◽  
Direct Dynamics ◽  
Trajectory Simulations

Theoretical investigation of the isomerization pathways of diazenes: torsion vs. inversion

2019 ◽  
Vol 21 (28) ◽  
pp. 15678-15685 ◽  
Author(s):  
Aarti Sindhu ◽  
Renuka Pradhan ◽  
Upakarasamy Lourderaj ◽  
Manikandan Paranjothy
Keyword(s):  
Ab Initio ◽  
Theoretical Investigation ◽  
Classical Trajectory ◽  
Centrifugal Barrier ◽  
Out Of Plane ◽  
Trajectory Simulations

Ab initio classical trajectory simulations show that diazenes isomerize via out-of-plane torsion and not in-plane inversion due to a centrifugal barrier.

scholarly journals Zero-point energy conservation in classical trajectory simulations: Application to H2CO

2018 ◽  
Vol 148 (19) ◽  
pp. 194113 ◽  
Author(s):  
Kin Long Kelvin Lee ◽  
Mitchell S. Quinn ◽  
Stephen J. Kolmann ◽  
Scott H. Kable ◽  
Meredith J. T. Jordan
Keyword(s):  
Energy Conservation ◽  
Zero Point ◽  
Classical Trajectory ◽  
Zero Point Energy ◽  
Point Energy ◽  
Trajectory Simulations

Quasi-classical trajectory simulations of C+NO crossed molecular beam experiments

2000 ◽  
Vol 259 (1) ◽  
pp. 99-108 ◽  
Author(s):  
Stefan Andersson ◽  
Nikola Marković ◽  
Gunnar Nyman
Keyword(s):  
Molecular Beam ◽  
Classical Trajectory ◽  
Trajectory Simulations ◽  
Crossed Molecular Beam
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