✦ LIBER ✦

Density functional studies of the carbonium ion species CH+5, C2H+7 and C3H+9

✍ Scribed by Simon J. Collins; Patrick J. O'Malley

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 447 KB
Volume: 228
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00896-5

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✦ Synopsis

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. The more economical nature of DFf calculations should permit the study of larger systems such as those encountered in the initial stages of petroleum cracking.

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