Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT

ABSTRACT - Internet Electron. J. Mol. Des. March 2004, Volume 3, Number 3, 110-117

Structure of Radical Cationic Hydrocarbon C3H52+• Iris A. Howard, Norman H. March, and Christian Van Alsenoy Internet Electron. J. Mol. Des. 2004, 3, 110-117

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Abstract:
After recent studies on cationic clusters of hydrogen isotopes, we here present results for the cationic hydrocarbon C₃H₅^2+• radical. Hartree-Fock plus low-order Møller-Plesset (MP) perturbation theory are used in computations. We find a nonlinear, nonplanar ground-state geometry at MP4 level. All normal mode frequencies are real. The ground-state geometry we find is different from that of recent work (K. Gluch et al., J. Chem. Phys. 2003, 118, 3090). At MP4 level, our predicted geometry is lower in energy by approximately 0.26 eV than that of a linear structure. Some comments are made concerning Coulomb explosion of cationic hydrocarbons.

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