摘要
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 C2-symmetry trimethylene intermediate were evaluated. The correlation methods employed release an accuracy order of UBecke3LYP > UQCISD(T) ≈ (UCCSD(T) ≈ UMP4 > UMP2. UBecke3LYP is found to be the best method to reproduce the experimental results. The spin contamination problem can be solved by using projected MP energies.
源语言 | 英语 |
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页(从-至) | 257-263 |
页数 | 7 |
期刊 | Chemical Physics Letters |
卷 | 277 |
期 | 1-3 |
DOI | |
出版状态 | 已出版 - 3 10月 1997 |
已对外发布 | 是 |