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Lattice vibration analysis of cryolite A3B'X6 and elpasolite A2BB'X6 compounds. A force constant calculation of Sr2ZnTeO6


Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
193 KB
Volume
14
Category
Article
ISSN
0038-1098

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An ab initio study of the structures and
✍ Peter Babinec; Jerzy Leszczynski πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 206 KB πŸ‘ 3 views

The ab initio electronic structure calculations at the MP2 and the Becke Ε½ . 3LYP density functional levels in conjunction with the 6-311qqG 2 df, 2 pd basis set were used for the determination of the structure, vibrational spectra, and dissociation 2q 2q Ε½ . energies of the XH and XH X s C, Si, Ge