'The He + H2+---> HeH+ + H reaction: ab-initio Study of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range anc comparison with the experiments '.

In this work we critically revise several aspects of previous ab-initio quantum chemistry studies (Mol. Phys. 98, 1835 (2000) and Chem. Phys. Lett. 469, 26 (2009)) of the HeH+2system. New diatomic curves for the H+2and HeH+ molecular ions, which provide vibrational frequencies at a near spectroscopic level of accuracy, have been generated to test the quality of the diatomic terms employed in the previous an- alytical fittings. The reliability of the global potential energy surfaces has also been tested performing benchmark quantum scattering calculations within the time-independent approach in an extended inter- val of energies. In particular, the total integral cross sections have been calculated in the total collision energy range 0.955-2.400 eV for the scattering of the He atom by the ortho- and para-hydrogen molec- ular ion. The energy profiles of the total integral cross sections for selected vibro-rotational states of H+2( v=0,···,5 and j=1,···,7) show a strong rotational enhancement for the lower vibrational states which becomes weaker as the vibrational quantum number increases. Comparison with several available experimental data is presented and discussed.