Nine-dimensional quantum molecular dynamics simulation of intramolecular vibrational energy redistribution in the CHD3 molecule with the help of coupled coherent states

2003 ◽  
Vol 119 (4) ◽  
pp. 1961-1969 ◽  
Author(s):  
Dmitrii V. Shalashilin ◽  
Mark S. Child
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Coherent States ◽  
Vibrational Energy ◽  
Dynamics Simulation ◽  
Quantum Molecular Dynamics ◽  
Energy Redistribution ◽  
Intramolecular Vibrational Energy Redistribution

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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