content_image/359514.jpg
<img src='content_image/359514.jpg'>

box, the procedures rely on analytical formulas for the extrapolation of PES and PDMS. To simplify the description of this region, we divided the r × R configuration space in four different parts (I-IV) surrounding the ab initio rectangle (Fig. 1). Regions “ ab initio calcu- lations “ and II are the only ones relevant to bound and scattering states of the system with energies ≲ 2eV above the H$_{2}$( v = 0 , j = 0)+H − dissociation. Therefore, the extrapolation procedure for the PES and PDMS in the two regions should be physically justified. In con- trast, wave functions of bound and continuum states with such energies vanish in regions I, III, and IV, and empirical formulas will be used. As it will be discussed in Section IV, the extrapolation is needed to map the configuration space in Jacobi coordinates on the space of hyperspherical coordinates, which will be used for bound state and scattering calculations. 

