An image charge model for the classical trajectory simulations of molecule-surface scattering: steric effects in the scattering of trifluoromethane on graphite (0001)

1991 ◽  
Vol 95 (21) ◽  
pp. 8371-8376 ◽  
Author(s):  
Irina V. Ionova ◽  
Stanislav I. Ionov ◽  
Richard B. Bernstein
Keyword(s):  
Classical Trajectory ◽  
Surface Scattering ◽  
Steric Effects ◽  
Image Charge ◽  
Charge Model ◽  
Trajectory Simulations ◽  
Molecule Surface

Rotationally inelastic molecule–surface scattering in the sudden approximation

1980 ◽  
Vol 73 (9) ◽  
pp. 4397-4412 ◽  
Author(s):  
R. B. Gerber ◽  
A. T. Yinnon ◽  
Y. Shimoni ◽  
D. J. Kouri
Keyword(s):  
Surface Scattering ◽  
Sudden Approximation ◽  
Molecule Surface

scholarly journals Effect of Surface Modes on the Six-Dimensional Molecule–Surface Scattering Dynamics of H2–Cu(100) and D2–Cu(111) Systems

2011 ◽  
Vol 115 (21) ◽  
pp. 5256-5273 ◽  
Author(s):  
Tapas Sahoo ◽  
Subhankar Sardar ◽  
Padmabati Mondal ◽  
Biplab Sarkar ◽  
Satrajit Adhikari
Keyword(s):  
Surface Scattering ◽  
Surface Modes ◽  
Effect Of Surface ◽  
Molecule Surface

Observation of steric effects in gas–surface scattering

Nature ◽  
1988 ◽  
Vol 334 (6181) ◽  
pp. 420-422 ◽  
Author(s):  
E. W. Kuipers ◽  
M. G. Tenner ◽  
A. W. Kleyn ◽  
S. Stolte
Keyword(s):  
Surface Scattering ◽  
Steric Effects

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.

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