Ad initio study of the stabilization of multiply charged anions in water

Article Abstract:

A generalized conductor-like screening model of solvation was used to investigate the solvation effects on the structures and electronic and thermodynamic stabilities of small multiply charged polyatomic anions. Most of the small doubly, triply and quadruply charged anions considered in the study were found to be electronically stable in water. The gas phase of MgF(sub 4)(super 2-) MgF(sub 5)(super 3-) and MgF(sub 6)(super 4-) were not stable when they loss one F- anion. However, the doubly and triply charged anions were thermodynamically stable in water.

Thermodynamics, Anions

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A simple method for incorporating Madelung field effects into ab initio embedded cluster calculations of crystals and macromolecules

Article Abstract:

A simple and accurate method was proposed to measure the matrix elements of the Madelung potential in the event that the crystal potential at any given point can be easily located by utilizing the Ewald technique. The Madelung or electrostatic potential has an important role in the total embedding potential. The surface charge representation of the electrostatic embedding potential method used the conductor boundary condition as a mathematical tool to substitute the Ewald summation of matrix elements.

Electrochemistry, Surface chemistry, Macromolecules, Crystal lattices, Matrix groups

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Molecular modeling of interactions in zeolites: an ab initio embedded cluster study of NH3 adsorption in chabazite

Article Abstract:

It has been possible to develop an embedded cluster methodology for investigating interactions in zeolites. This research has involved examining NH3 adsorption at Bronsted acid sites in chabazite.

Zeolites

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