Elucidating the Coupling Mechanisms of Rapid Intramolecular Vibrational Energy Redistribution in Nitromethane: Ab Initio Molecular Dynamics Simulation

2020 ◽  
Vol 124 (40) ◽  
pp. 8184-8191
Author(s):  
Meilin Lu ◽  
Zhaoyang Zheng ◽  
Gangbei Zhu ◽  
Yuxiao Wang ◽  
Yanqiang Yang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Vibrational Energy ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Energy Redistribution ◽  
Intramolecular Vibrational Energy Redistribution ◽  
Coupling Mechanisms

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.

scholarly journals Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

2003 ◽  
Vol 118 (8) ◽  
pp. 3639-3645 ◽  
Author(s):  
Markus Kreitmeir ◽  
Helmut Bertagnolli ◽  
Jens Jørgen Mortensen ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics
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