scholarly journals A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error

2011 ◽  
Vol 32 (8) ◽  
pp. 1519-1527 ◽  
Author(s):  
Joshua A. Plumley ◽  
J. J. Dannenberg
Keyword(s):  
Hydrogen Bonding ◽  
Water Dimer ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Functional Basis

On the basis set superposition error in the evaluation of water dimer interactions

1991 ◽  
Vol 95 (16) ◽  
pp. 6395-6396 ◽  
Author(s):  
Per Olof Aastrand ◽  
Anders Wallqvist ◽  
Gunnar Karlstroem
Keyword(s):  
Water Dimer ◽  
Basis Set ◽  
Basis Set Superposition Error

ELECTRON TOPOLOGICAL AND ENERGETIC STUDY OF THE INTERMOLECULAR HALOGEN BONDING INTERACTIONS IN COMPLEXES H2O ⋯ M (M = F2, ClF, ANDCF4)

2009 ◽  
Vol 08 (04) ◽  
pp. 615-629 ◽  
Author(s):  
HAI-BEI LI ◽  
YU BIN BAI ◽  
SHAN XI TIAN ◽  
JINLONG YANG
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Strength ◽  
Halogen Bonding ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Error Corrections ◽  
Bond Stretching ◽  
High Level ◽  
Induction Energy ◽  
Good Agreement

The halogen bonding complexes H 2 O ⋯ M ( M = F 2, ClF , and CF 4) in comparison with the hydrogen bonding H 2 O ⋯ HF complex are studied by high-level ab initio calculations and electron topological atoms-in-molecules (AIM) analyses. The basis set superposition error corrections are important to predict if the structures are in good agreement with the experimental results. Both the CCSD(T)/aug-cc-pVTZ calculations and the AIM analyses indicate a interaction strength order: H 2 O ⋯ HF > H 2 O ⋯ ClF ⋯ H 2 O ⋯ F 2 ⋯ H 2 O ⋯ CF 4, with the interaction energies –7.91, –4.16, –1.11, and –1.05 kcal/mol, respectively. The symmetry-adapted perturbation theory analyses have been carried out towards understanding of the nature of the halogen bonding interactions in the complexes H 2 O ⋯ M ( M = F 2, ClF , and CF 4), where the exchange energies are the predominant repulsive components. For the complexes involving polar monomers, the hydrogen bonding H 2 O ⋯ HF and the halogen bonding H 2 O ⋯ ClF , the largest attractive contributions are the electrostatic energies. However, in H 2 O ⋯ F 2 and H 2 O ⋯ CF 4, the attractive dispersion energies become more important, and the induction energy in the former complex is a little higher than that in the latter. In contrary to the red-shifts of H – F , Cl – F , and F – F bond stretching vibrational frequencies in the complexes H 2 O ⋯ M ( M = HF , ClF , and F 2), the blue-shifts are predicted for C – F bonds neighboring water in H 2 O ⋯ CF 4.

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