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Quantum chemical cluster modeling of boundary conditions for metal azides

✍ Scribed by A. V. Kalenskii; L. G. Bulusheva; V. G. Krieger; L. N. Mazalov


Book ID
110658811
Publisher
SP MAIK Nauka/Interperiodica
Year
2000
Tongue
English
Weight
243 KB
Volume
41
Category
Article
ISSN
0022-4766

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Ionic materials can be conveniently described by quantum mechanical cluster models. In these models the electrostatic field of the crystal surrounding is often Ε½ . taken into account by embedding the cluster in an array of point charges PCs . However, anions at the cluster boundary can be strongly p