Effects of counterpoise correction and basis set extrapolation on the MP2 geometries of hydrogen bonded dimers of ammonia, water, and hydrogen fluoride

2011 ◽  
Vol 13 (3) ◽  
pp. 1230-1238 ◽  
Author(s):  
A. Daniel Boese ◽  
Georg Jansen ◽  
Martin Torheyden ◽  
Sebastian Höfener ◽  
Wim Klopper
Keyword(s):  
Hydrogen Fluoride ◽  
Basis Set ◽  
Ammonia Water ◽  
Counterpoise Correction ◽  
Basis Set Extrapolation ◽  
Hydrogen Bonded

One-proton and multiproton hydrogen bonds between ammonium ions and hydrogen fluoride

1985 ◽  
Vol 63 (7) ◽  
pp. 1562-1567 ◽  
Author(s):  
Henryk T. Flakus ◽  
Russell J. Boyd
Keyword(s):  
Hydrogen Fluoride ◽  
Electron Correlation ◽  
Basis Set ◽  
Molecular Orbital Calculations ◽  
Correlation Effects ◽  
Ammonium Ions ◽  
Electron Correlation Effects ◽  
The One ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Extensive abinitio molecular orbital calculations are reported for the hydrogen bonded complexes of the formula [Formula: see text] and, [Formula: see text] where m = 0, 1, 2, and 3. The one-proton ("linear") hydrogen bonded complexes of the ammonium ions and hydrogen fluoride are predicted to be more stable by about 1 or 2 kcal/mol than the two- and three-proton ("bent") complexes. Several systematic trends and a number of differences between the neutral and protonated series of complexes are observed. The basis set dependence of the results, basis set superposition errors and electron correlation effects are discussed.

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