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Density Functional Theory Study of Structural Properties and Charge Delocalization in Carbonium Ions (C3 to C5)

โœ Scribed by Hafied, M.; Belloum, M.


Book ID
111953724
Publisher
American Scientific Publishers
Year
2008
Tongue
English
Weight
375 KB
Volume
5
Category
Article
ISSN
1546-1955

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Density functional studies of the carbon
โœ Simon J. Collins; Patrick J. O'Malley ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 447 KB

The carbonium ion structures CH: , C2 H: and C3H9+ were investigated using Hat-tree-Fock, post Hartree-Fock (MP2 ) and density functional methods (DFf). Reaction energetics calculated by DFP methods show good agreement with experimental data and are comparable with correlated levels of HF theory. Th