P. Palmieri et al., Ab initio dynamics of the He+H-2(+)-> HeH++H reaction: a new potential energy surface and quantum mechanical cross-sections, MOLEC PHYS, 98(21), 2000, pp. 1835-1849
The reaction He + H-2(+) (nu, j = 0) --> HeH+(nu' = 0, j') for nu = 0, 1, 2
and 3 and for scattering energies near the threshold (0. 95-1.15 eV) has b
een studied by calculating ab initio points at MRCI level and 'exact' integ
ral quantum reactive cross-sections. More than 1400 nuclear geometries have
been chosen to cover the most important regions for the dynamics, an exten
ded set of points being taken directly on a hyperspherical coordinate grid.
A many-body expansion with a large number of terms permits an accurate ana
lytical representation of the potential energy surface with a root-mean-squ
are deviation <12 meV. The hyperquantization algorithm has been extended to
obtain quantum mechanical integral cross-sections which are compared with
previous calculations and with experimental results.