scholarly journals Importance of electron correlation effects and basis set superposition error in calculations of interaction energies and interaction-induced electric properties in hydrogen-bonded complexes: a model study

2010 ◽  
Vol 128 (4-6) ◽  
pp. 555-561 ◽  
Author(s):  
Angelika Baranowska ◽  
Berta Fernández ◽  
Andrzej J. Sadlej
Keyword(s):  
Electron Correlation ◽  
Electric Properties ◽  
Basis Set ◽  
Interaction Energies ◽  
Correlation Effects ◽  
Basis Set Superposition Error ◽  
Model Study ◽  
Electron Correlation Effects ◽  
Bonded Complexes ◽  
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.

Nonnuclear Maxima in the Charge Density

1993 ◽  
Vol 48 (1-2) ◽  
pp. 127-133 ◽  
Author(s):  
Kenneth E. Edgecombe ◽  
Vedene H. Smith, Jr. ◽  
Florian Müller-Plathe
Keyword(s):  
Charge Density ◽  
Electron Density ◽  
Electron Correlation ◽  
Basis Set ◽  
Valence Shell ◽  
Correlation Effects ◽  
Electron Correlation Effects

Abstract Basis-set and electron-correlation effects on the appearance and disappearance of nonnuclear maxima in the electron density are examined in Li2 , Na2 , Na4 and Na5 . It is shown that nonnuclear attractors can be removed in all cases except Li2 . The appearance of a pseudoatom in a lithium molecule correlates remarkably well with the size of the region, in an atomic calculation, of V2r(r) for the valence shell of the atom. This and the fact that the pseudoatom is also present in the promolecule indicate that the pseudoatoms are remnants of, or in fact are portions of, atoms that are not perturbed enough in the molecule to remove an essentially atomic characteristic.

Sign in / Sign up

Export Citation Format

Share Document