Ab initio molecular orbital calculations of conformational energies of ethyl methyl ether: basis set and electron correlation effects

1991 ◽  
Vol 87 (19) ◽  
pp. 3207 ◽  
Author(s):  
Seiji Tsuzuki ◽  
Kazutoshi Tanabe
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Methyl Ether ◽  
Electron Correlation ◽  
Basis Set ◽  
Molecular Orbital Calculations ◽  
Correlation Effects ◽  
Ethyl Methyl ◽  
Electron Correlation Effects ◽  
Conformational Energies

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.

Basis Set and Electron Correlation Effects on ab Initio Calculations of Cation-π/H-Bond Stair Motifs

2003 ◽  
Vol 107 (32) ◽  
pp. 6249-6258 ◽  
Author(s):  
René Wintjens ◽  
Christophe Biot ◽  
Marianne Rooman ◽  
Jacky Liévin
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Basis Set ◽  
Correlation Effects ◽  
Electron Correlation Effects
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