Molecular dynamics integration and molecular vibrational theory. III. The infrared spectrum of water

2005 ◽  
Vol 122 (17) ◽  
pp. 174103 ◽  
Author(s):  
Matej Praprotnik ◽  
Dušanka Janežič
Keyword(s):  
Molecular Dynamics ◽  
Infrared Spectrum

Vibrational Analysis of the H5O2+Infrared Spectrum Using Molecular and Driven Molecular Dynamics†

2006 ◽  
Vol 110 (9) ◽  
pp. 2933-2939 ◽  
Author(s):  
Martina Kaledin ◽  
Alexey L. Kaledin ◽  
Joel M. Bowman
Keyword(s):  
Molecular Dynamics ◽  
Infrared Spectrum ◽  
Vibrational Analysis

Resolving the anomalous infrared spectrum of the MeCN–HCl molecular cluster using ab Initio molecular dynamics

2014 ◽  
Vol 16 (45) ◽  
pp. 24685-24690 ◽  
Author(s):  
Nicolai Bork ◽  
Ville Loukonen ◽  
Henrik G. Kjaergaard ◽  
Hanna Vehkamäki
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Infrared Spectrum ◽  
Ir Spectra ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Molecular Complexes ◽  
Ab Initio Molecular Dynamics ◽  
Molecular Cluster ◽  
Dynamics Simulations

Molecular dynamics simulations reveal that the asymmetric peak seen in IR spectra of acetonitrile–HCl molecular complexes are due to high population of complexes with partially broken hydrogen bonds.

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