Influence of Water on Anharmonicity, Stability, and Vibrational Energy Distribution of Hydrogen-Bonded Adducts in Atmospheric Reactions: Case Study of the OH + Isoprene Reaction Intermediate Using Ab Initio Molecular Dynamics

2011 ◽  
Vol 116 (1) ◽  
pp. 399-414 ◽  
Author(s):  
Scott M. Dietrick ◽  
Alexander B. Pacheco ◽  
Prasad Phatak ◽  
Philip S. Stevens ◽  
Srinivasan S. Iyengar
Keyword(s):  
Molecular Dynamics ◽  
Energy Distribution ◽  
Ab Initio ◽  
Vibrational Energy ◽  
Ab Initio Molecular Dynamics ◽  
Atmospheric Reactions ◽  
Reaction Intermediate ◽  
Influence Of Water ◽  
Vibrational Energy Distribution

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 Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C–H Region of DMSO as a Case Study

2015 ◽  
Vol 120 (8) ◽  
pp. 1429-1436 ◽  
Author(s):  
Sean A. Fischer ◽  
Tyler W. Ueltschi ◽  
Patrick Z. El-Khoury ◽  
Amanda L. Mifflin ◽  
Wayne P. Hess ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Raman Spectroscopy ◽  
Ab Initio ◽  
Normal Mode ◽  
Normal Mode Analysis ◽  
Ab Initio Molecular Dynamics ◽  
Mode Analysis ◽  
Infrared And Raman Spectroscopy

scholarly journals Vibrational energy relaxation of interfacial OH on a water-covered α-Al2O3(0001) surface: a non-equilibrium ab initio molecular dynamics study

2021 ◽  
Author(s):  
Giacomo Melani ◽  
Yuki Nagata ◽  
Peter Saalfrank
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
In Silico ◽  
Vibrational Energy ◽  
Ab Initio Molecular Dynamics ◽  
Vibrational Energy Relaxation ◽  
Vibrational Dynamics ◽  
Time Resolved ◽  
Α Al2o3 ◽  
Non Equilibrium

Vibrational dynamics and relaxation of excited non-hydrogen bonded OH-aluminols from non-equilibrium AIMD, towards in silico time-resolved VSF experiments.

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