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Periodic Hartree−Fock Study of TiS 2

✍ Scribed by Clerc, D. G.; Poshusta, R. D.; Hess, A. C.


Book ID
126573841
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
1007 KB
Volume
100
Category
Article
ISSN
0022-3654

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📜 SIMILAR VOLUMES


Periodic Hartree-Fock study of minerals:
✍ B. Silvi; Ph. D'Arco; V. R. Saunders; R. Dovesi 📂 Article 📅 1991 🏛 Springer-Verlag 🌐 English ⚖ 742 KB

Periodic Hartree-Fock STO-3G calculations have been performed on several tetracoordinated silica polymorphs: low and high quartz, low and idealized high cristobalite and prototype tridymite. The optimized structural parameters are in overall good agreement with experimental data. In the particular c