Showing papers by "Óscar Gálvez published in 2001"
TL;DR: In this article, the variation with the intermolecular distance of features in hydrogen bond (HB) dimers dependent on the electron density ρ(r) is studied in four complexes representative of weak/medium HB interactions.
Abstract: The variation with the intermolecular distance of features in hydrogen bond (HB) dimers dependent on the electron density ρ(r) are studied in four complexes representative of weak/medium HB interactions. Topological properties, energy densities and integrated atomic properties are obtained with ρ(r) of dimers at B3LYP/6-311++G(d,p) optimized structures obtained upon fully relaxing the geometry of monomers. The dependence of A–H⋯B bond properties on intermolecular R(H⋯B) distances allows to characterize the nature of the interaction as monomers move nearer from infinite separation. At long distances the interaction is only electrostatic while for separations about 1 A larger than the equilibrium distance Req, quantum effects arising from ρ(r) begin to dominate. In the immediate neighborhood of Req the interaction is mainly led by the stabilization of the H-donor due in turn to energy lowerings in A and B atoms associated to polarization effects. The mutual penetration of electron densities of donor and acc...
116 citations
TL;DR: 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 in terms of ρ( r ) as mentioned in this paper.
48 citations
TL;DR: In this article, 13 conformers of nonionized glycine were investigated by means of the atoms in molecules (AIM) at the MP2/6-311++G++ level of theory.
Abstract: Thirteen conformers of nonionized glycine identified previously in ab initio correlated calculations at the MP2/6-311++G** level of theory are investigated by means of the atoms in molecules (AIM) ...
43 citations