title: The He + H2+ → HeH+ + H reaction: ab initio studies of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range and comparison with experiments.
abstract: In this work we critically revise several aspects of previous ab initio quantum chemistry studies [P. Palmieri et al., Mol. Phys. 98, 1835 (2000); C. N. Ramachandran et al., Chem. Phys. Lett. 469, 26 (2009)] of the HeH(2)(+) system. New diatomic curves for the H(2)(+) and 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 analytical 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 interval 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 molecular 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.
authors.affiliation: Istituto di Metodologie Inorganiche e dei Plasmi - C.N.R., 00016 Roma, Italy. defazio.dario@yahoo.it
authors.forename: Dario
authors.initials: D
authors.lastname: De Fazio
authors.forename: Miguel
authors.initials: M
authors.lastname: de Castro-Vitores
authors.forename: Alfredo
authors.initials: A
authors.lastname: Aguado
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Aquilanti
authors.forename: Simonetta
authors.initials: S
authors.lastname: Cavalli