Ab Initio Calculations of Hydrogen-Bonded Carboxylic Acid Cluster Systems:  Dimer Evaporations

1996 ◽  
Vol 100 (3) ◽  
pp. 960-966 ◽  
Author(s):  
Ruiqin Zhang ◽  
Chava Lifshitz
Keyword(s):  
Carboxylic Acid ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Cluster Systems ◽  
Hydrogen Bonded

Infrared Spectra and ab initio Calculations for Fluoride-acetylene Clusters: F - -(HCCH)n, n=3 - 6

2011 ◽  
Vol 64 (5) ◽  
pp. 633 ◽  
Author(s):  
Duncan A. Wild ◽  
Zoë M. Loh ◽  
Evan J. Bieske
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Infrared Spectra ◽  
Minimum Energy ◽  
Fluoride Anion ◽  
Strong Band ◽  
Gas Phase Clusters ◽  
Hydrogen Bonded

Infrared spectra and ab initio calculations are presented for gas phase clusters consisting of a fluoride anion attached to acetylene ligands. Spectra obtained in the C-H stretch region contain a single strong band, consistent with cluster structures in which roughly equivalent acetylene ligands are hydrogen bonded to a central fluoride anion core. Minimum energy structures predicted from ab initio calculations at the MP2 level of theory are highly symmetric with acetylene ligands equally spaced about a central fluoride anion core. The predicted H-bonded C-H stretching frequencies, after scaling to correct for anharmonicity, agree well with the experimental band positions.

Hydrogen-bonded phenol–acid clusters studied by vibrational resolved laser spectroscopy and ab initio calculations

1999 ◽  
Vol 242 (2) ◽  
pp. 141-151 ◽  
Author(s):  
Petra Imhof ◽  
Wolfgang Roth ◽  
Christoph Janzen ◽  
Daniel Spangenberg ◽  
Karl Kleinermanns
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Laser Spectroscopy ◽  
Hydrogen Bonded
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