Ab Initio Molecular Dynamics Simulations and g-Tensor Calculations of Aqueous Benzosemiquinone Radical Anion:  Effects of Regular and “T-Stacked” Hydrogen Bonds

2004 ◽  
Vol 126 (31) ◽  
pp. 9854-9861 ◽  
Author(s):  
James R. Asher ◽  
Nikos L. Doltsinis ◽  
Martin Kaupp
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Radical Anion ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

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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