Journal article

Publication year: 1993

Pages: 3716-3720

Journal: The Journal of Chemical Physics

Volume number: 99

Issue number: 5

ISSN: 0021-9606

DOI Link: https://doi.org/10.1063/1.466147

Publisher: American Institute of Physics

Abstract: 
The closely related C(s)(1), C(s)(2), and C2v(3) structures of CH5+ have been reinvestigated with high level ab initio theory through the coupled cluster with single and double substitutions (CCSD), and CCSD with perturbatively included connected triple excitations [CCSD(T)] levels, employing a triple-zeta plus double polarization functions basis set, with f-functions on carbon as well as d-functions on the hydrogens [TZ2P (f,d)]. Vibrational frequencies have been computed up to TZ2P+f CCSD; the inclusion of f-functions on carbon is critical for the configuration interaction with single and double excitations (CISD) and coupled cluster methods using the triple-zeta basis sets. The changes in geometries between the CISD and CCSD levels are very small, e.g., the C-H bond lengths vary by at most 0.005 angstrom. Thus, the optimizations are essentially converged within theoretical limits. The differences in energies of 1, 2, and 3 decrease and essentially vanish at the most sophisticated levels when the zero point vibrational energy corrections are applied. Hence, there is essentially no barrier to complete hydrogen scrambling.

Harvard Citation style: Schreiner, P., Kim, S., Schaefer, J. and Schleyer, P. (1993) CH+5: The never‐ending story or the final word?, The Journal of Chemical Physics, 99(5), pp. 3716-3720. https://doi.org/10.1063/1.466147

APA Citation style: Schreiner, P., Kim, S., Schaefer, J., & Schleyer, P. (1993). CH+5: The never‐ending story or the final word?. The Journal of Chemical Physics. 99(5), 3716-3720. https://doi.org/10.1063/1.466147