Search results for: Zhen-Hua Li
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A theoretical study on the isomerization of cyclopropane to propene with ab initio and DFT methods
Chemical Physics Letters > 1997 > 277 > 1-3 > 257-263
The isomerization of cyclopropane to propene had been studied by ab initio post-HF and DFT methods. Single-point energy calculations at UMP4, UCCSD(T), UQCISD(T) and UBecke3LYP levels were carried out on the UMP2/6-31G * * fully optimized structures. The reaction heat and activation energies for the whole isomerization reaction and the structural isomerization of the C 2 -symmetry...
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