Molecular dynamics simulation of vibrational energy relaxation of highly excited molecules in fluids. I. General considerations

1999 ◽  
Vol 110 (11) ◽  
pp. 5273-5285 ◽  
Author(s):  
V. S. Vikhrenko ◽  
C. Heidelbach ◽  
D. Schwarzer ◽  
V. B. Nemtsov ◽  
J. Schroeder
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Vibrational Energy ◽  
Energy Relaxation ◽  
Dynamics Simulation ◽  
Vibrational Energy Relaxation ◽  
Excited Molecules

Ab initio molecular dynamics simulation of vibrational energy redistribution of selective excitation of C–H stretching vibrations for solid nitromethane

2019 ◽  
Vol 21 (37) ◽  
pp. 20822-20828 ◽  
Author(s):  
Meilin Lu ◽  
Zhaoyang Zheng ◽  
Gangbei Zhu ◽  
Guoyang Yu ◽  
Yunfei Song ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Vibrational Energy ◽  
Selective Excitation ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Energy Redistribution ◽  
Internal Mechanism ◽  
Stretching Vibrations

Vibrational energy redistribution after selective excitation in nitromethane was simulated by ab initio molecular dynamics which could be directly compared with the 3D IR-Raman spectra, and provide more information of the internal mechanism.

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