Ab Initio Molecular Dynamics Simulation of Infrared Absorption Spectra of H3O+ and H5O+2 in Nonaqueous Solutions of Trifluoromethanesulfonic Acid Hydrates

2016 ◽  
Vol 45 (11) ◽  
pp. 1548-1559
Author(s):  
Makoto Yamaguchi ◽  
Akihiro Ohira
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Infrared Absorption ◽  
Trifluoromethanesulfonic Acid ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Nonaqueous Solutions ◽  
Infrared Absorption Spectra

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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