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Theoretical investigation of thionyl and sulfuryl dihalide structures using density functional theory methods

โœ Scribed by Branko S. Jursic


Book ID
114142052
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
558 KB
Volume
389
Category
Article
ISSN
0166-1280

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Structures and vibrational frequencies o
โœ Roger D. Amos; Christopher W. Murray; Nicholas C. Handy ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 485 KB

Calculations of the equilibrium structure and vibrational frequencies of FOOF using the local density approximation are in good agreement with experimental results. However using a theoretically more accurate gradient corrected (non-local) density functional produces a worse structure. Three isomers