The electronic energies and geometries of the 1Ag ring and the 1Σ+g linear isomers of C13 have been computed and compared at the HF, MP2 and DFT levels. Previous DFT calculations predicted the ring to be more stable than the linear form by about 20-30 kcal mol, which is in apparent conflict with a recent experiment by Saykally and co-workers in which only the stable 1Σ+g linear C13 is detected. We found that the inclusion of the correlation energy at the MP2 level reduces the energy difference to just 6.8 kcal mol. Thermodynamic analysis gives an estimated ratio of ring to chain tobe 64 to 1 at 298.15 K, but 1.4 to 1 at 4000 K in favor of the chain.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry