Exact Hamiltonian for an analytic correlated ground-state wave function for He-like ions

A correlated three-parameter variational ground-state Ψ(r₁,r₂,r₁₂) proposed by Chandrasekhar for helium-like ions gives a high percentage of the electron correlation energy resulting from the interaction energy e²/r₁₂ and also yields an analytic ground-state electron density ρ(r). Here, we extract via Schrödinger equation an exact Hamiltonian for which the Chandrasekhar wave function is the ground-state. Properties of the potential energy function in this Hamiltonian are quantified. Finally, kinetic energy densities are plotted and related to the Laplacian of ρ(r).     

Exact asymptotic solution of the Della Sala-Görling integral equation for the exchange-only potential for Be-like atomic ions at large Z

Della Sala and Görling (DSG) have written an integral equation for the exchange-only potential Vx(r) in terms of the Dirac density matrix. Here, an exact asymptotic solution of this integral equation is presented, for the ground state of Be-like atomic ions, in terms of γ(r,r^′) plus the 2s HOMO orbital. In the large Z limit of such ions, the DSG integral equation corrects the asymptotic form −e²/r of Vx(r) by exponentially decaying terms. This amounts to setting the polarizability equal to zero.     

Antimicrobial loading into and release from poly(ethylene glycol)/poly(acrylic acid) semi‐interpenetrating hydrogels

Electrostatic interactions within a semi‐interpenetrating network (semi‐IPN) gel can control the postsynthesis loading, long‐term retention, and subsequent release of small‐molecule cationic antibiotics. Here, electrostatic charge is introduced into an otherwise neutral gel [poly(ethylene glycol) (PEG)] by physically entrapping high‐molecular‐weight poly(acrylic acid) (PAA). The network structure is characterized by small‐angle neutron scattering. PEG/PAA semi‐IPN gels absorb over 40 times more antibiotic than PAA‐free PEG gels. Subsequent soaking in physiological buffer (pH 7.4; 0.15 M NaCl) releases the loaded antibiotics for periods as long as 30 days. The loaded gels elute antibiotics with diffusivities of 4.46 × 10^?8 cm²/s (amikacin) and 2.08 × 10^?8 cm²/s (colistin), which are two orders of magnitude less than those in pure PEG gels where diffusion is controlled purely by gel tortuosity. The release and hindered diffusion can be understood based on the partial shielding of the charged groups within the loaded gel, and they have a significant effect on the antimicrobial properties of these gels. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2016 , 54, 64–72     

Synthesis,characterization, thermal properties and biological activity of diazine-ring containing hydrazones and their metal complexes

Journal of Thermal Analysis and Calorimetry - New coordination compounds have been synthesized by reacting Zn(II) and Co(II) nitrate or acetate in the presence of triethylamine with Schiff-base...     

Half-sandwich molybdenum complexes: molecular structure and catalyst precursors for olefin epoxidation with tert-butyl hydroperoxide

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