Reaction energetics of tetrahedrane and other hydrocarbons: Ab initio and density functional treatments Academic Article uri icon


  • Reaction energetics of the highly strained tetrahedrane molecule, as well as some smaller hydrocarbons, were computed at the ab initio MP4, QCISD (T), G1, and G2 levels and also by several density functional (DF) approaches: VWN(LDA), PW86, BLYP, and B3LYP. A variety of basis sets were used in the DF calculations. For atomization processes, nonlocal DF procedures are superior to MP4 and QCI. For the other reactions, B3LYP is the most reliable DF approach and is overall competitive with MP4 and QCISD (T), although the MP4/6-311G(2df, p) results are generally the closest to the experimental and/or the G2 values. There is no consistent correlation between the accuracy of the DF results and the size of the basis set. 1996 John Wiley & Sons, Inc.

published proceedings


author list (cited authors)

  • Seminario, J. M., Politzer, P., Soscun, H. J., Zacarias, A. G., & Castro, M.

citation count

  • 3

complete list of authors

  • Seminario, JM||Politzer, P||Soscun, HJ||Zacarias, AG||Castro, M

publication date

  • December 1996