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Electronic structure of thiogermanate and thioarseniate glasses: experimental (XPS) and theoretical (ab initio) characterizations

✍ Scribed by D Foix; D Gonbeau; D Granier; A Pradel; M Ribes


Book ID
108409859
Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
452 KB
Volume
154-155
Category
Article
ISSN
0167-2738

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Ab initio theoretical study of the elect
✍ A.B. Sannigrahi; P.K. Nandi; P.von R. Schleyer πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 542 KB

The ground state electronic structures and dissociation energies ofthe dialkali halide cations MtM2X+ (M,, M, = Li, Na; X= F, Cl) have been calculated at the HF and post-HF (MPn) levels using a variety of basis sets. The calculated values are in good agreement with the corresponding experimental dat