Eric Herbst, G. Winnewisser, et al.
The Journal of Chemical Physics
Ab initio molecular orbital theory is used to determine if the molecular ion HOC+ is linear (as are the isoelectronic species HCN, HNC, HCO+, etc.), or if it is quasilinear. Near the Hartree-Fock limit the molecule is either linear, or very close to linear. Electron correlation favors the linear geometry, leading to the unequivocal prediction of a linear molecule. Detailed comparisons between HOC+ and isoelectronic HNC show an apparent lack of convergence in the bending potential for the former which is remedied by the addition of f functions to the basis set. The HOC+ potential energy surface is computed in the bending and bend-stretch coordinates and fit to an analytical function. Use of this function to compute the rotation-vibration energies results in improved agreement with experiment relative to previous potentials by nearly two orders of magnitude, as documented in the accompanying paper. © 1987.
Eric Herbst, G. Winnewisser, et al.
The Journal of Chemical Physics
J. Pacansky, B. Liu, et al.
Journal of Organic Chemistry
D.J. DeFrees, J.S. Binkley, et al.
The Journal of Chemical Physics
D.J. Defrees, J.S. Binkley, et al.
The Journal of Chemical Physics