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Ab Initio Hartree−Fock Study of Brønsted Acidity at the Surface of Oxides

✍ Scribed by Nortier, P.; Borosy, A. P.; Allavena, M.


Book ID
126202508
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
199 KB
Volume
101
Category
Article
ISSN
0022-3654

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An ab initio Hartree—Fock study of silve
✍ E. Aprà; E. Stefanovich; R. Dovesi; C. Roetti 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 607 KB

The electronic structure of crystalline silver chloride has been studied with the ab initio Bartree-Fock program CRYSTAL. Pseudopotentials have been used for describing core electrons. The total energy versus lattice parameter curve was calculated in order to optimize the equilibrium geometry and fo