Near hartree-fock energy and equilibrium geometry of CH +5

Abstract

Near Hartree-Fock calculations with carefully optimized basis sets of gaussian lobes are performed for the difference possible geometries of CH + 5. Equilibrium bond lengths and angles are calculated in every case. The equilibrium geometry corresponds to one of two possible structures with C S symmetry between which there is almost free rotation. The potential hyper-surfafce had localminima of C 4V symmetry and saddle points of D 3h and C 2v symmetry. binding energies, orbital energies, bond lengths and dipole-moments are tabulated.