Statistical properties of the energies and electric dipole moments of the bound vibrational states of the system HCO +/COH +

Abstract

From the ab initio calculated three-dimensional adiabatic double-minimum potential energy surface of the HCO +/COH + system and the corresponding dipole moment surface the energies of all bound vibrational states and their effective dipole moments are determined applying the Suttcliffe–Tennyson Hamiltonian for triatomic molecules. The energy and dipole data are analysed in terms of statistical methods such as the density of states approach and the nearest-neighbor level spacing distribution (NNSD). Special effort is put into investigating the effect of the tunnelling motion across the isomerization barrier on the NNSD representations.