ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
The applicability of the local density approximation (LDA) and of corresponding gradient corrections (for the exchange and correlation energy) for the treatment of the hydrogen bond is investigated. As test systems, we consider the water dimer and the H2O…HX complexes (X = F, Cl, Br): Using an LCAO scheme, their equilibrium geometries and interaction energies are ćalculated and compared with experimental data and with other calculations. We obtain that the LDA gives the geometries in qualitative agreement with other data, whereas the energies are overestimated. The use of the gradient corrections (GC) according to Becke and Perdew leads to a significant improvement of the geometry, and especially of the interaction energies. The calculations indicate further that LDA + GC should also be able to describe weaker intermolecular interactions than the usual hydrogen bond. Finally, a short discussion of the charge distribution and the dipole moments of the H2O…HX complexes is performed. © 1994 John Wiley & Sons, Inc.
Zusätzliches Material:
1 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560520421
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