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- W2078652811 abstract "Abstract A more accurate and flexible treatment ot anion charge density in solids is obtained by replacing spherically-symmetric electron densities with multipolar, polarizable-ions. The Modified Electron Gas (MEG) approach can then be used to the study of the bonding and electronic properties of complex molecular and solid systems. By using a polarizable ion, the MEG approach gives reliable predictions for the structure and stability of quartz, cristobalite and coesite. In addition, the interaction of electric fields with this charge density model can be used to calculate the dipole polarizability of anions in quartz. From this electron-density model bonded ionic-radii and effective charges can be calculated. This permits the determination of phase- and compound-dependent effective ionic charges and radii. A study of the electrostatic potential at various points in the lattice provides guidance for the development of better descriptions of crystal anion charge densities. The standard single-Watson-Sphere..." @default.
- W2078652811 created "2016-06-24" @default.
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- W2078652811 date "1990-11-01" @default.
- W2078652811 modified "2023-09-25" @default.
- W2078652811 title "Multipolar bond-polarization model for ions in crystalline solids" @default.
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- W2078652811 doi "https://doi.org/10.1080/00150199008217600" @default.
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