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A CNDO investigation of the structures and energies of C4H+7 isomers

✍ Scribed by Herbert Kollmar; Harry O. Smith

Publisher: Elsevier Science
Year: 1970
Tongue: French
Weight: 207 KB
Volume: 11
Category: Article
ISSN: 0040-4039
DOI: 10.1016/s0040-4039(00)99709-0

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## Abstract Quantum Monte Carlo and a series of other ab initio as well as density functional theory calculations were performed for the enthalpy of formation of C~4~H~3~ and C~4~H~5~ radicals. The computed Δ~f~H~298~^0^ values, in kcal/mol, are 126.0 for __n__‐C~4~H~3~, 119.4 for __i__‐C~4~H~3~, 8