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Ab initio study of solution energy and diffusion of caesium in uranium dioxide

โœ Scribed by F. Gupta; A. Pasturel; G. Brillant


Book ID
108186802
Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
145 KB
Volume
385
Category
Article
ISSN
0022-3115

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Ab initio study of the rotational energy
โœ Y. Jean; F. Volatron ๐Ÿ“‚ Article ๐Ÿ“… 1981 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 640 KB

The rotatxonal energy btier in carbonyIyiide CH~OCH~ IS studied using RHF CI calculations J&pending on the sizi, of the CS and the basis set (STO-3G and 4-31G), values m the iange 13-17 kcal/molare found. At this level of calcuhtion. the rmd-point of the isomenzatzon process can be mainly described