Approximate kinetic energy density for intermolecular regions in hydrogen bond dimers

• Published in: Chemical physics letters 2001-04, Vol.337 (4), p.263-268
• Main Authors: Gálvez, O., Gómez, P.C., Pacios, L.F.
• Format: Article
• Language: English
• Subjects: Atomic and molecular physics; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); Density-functional theory; Effects of atomic and molecular interactions on electronic structure; Electronic structure of atoms, molecules and their ions: theory; Environmental and solvent effects; Exact sciences and technology; Physics
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/S0009-2614(01)00231-7

In a recent paper, Abramov [Y.A. Abramov, Acta Cryst. A53 (1997) 264] has proposed an approximation to compute the kinetic electron density G( r ) from any electron density ρ( r ) in the form of a truncated gradient expansion. This approach was known to provide accurate estimates of G( r ) at the bond critical points of ρ( r ) . We show that Abramov's approach can be reliably used in spatial intermolecular regions in hydrogen fluoride and water dimers to obtain accurate estimates of the kinetic electron density. The study shows the usefulness of this approximated G( r ) for quantum studies of intermolecular interactions in terms of ρ( r ) .