Charge-transfer processes in F2++H→F++H+ collisions and the reverse process at low-keV energies -: art. no. 052715

Theoretical investigations on single charge-transfer processes in collisions of F2++H -> F++H+ and its reverse process have been carried out at collision energies from 20 eV/u to 10 keV/u. The molecular orbital expansion method within the semiclassical impact parameter formalism has been employed for the scattering dynamics, while the ab initio multireference single- and double-excitation configuration interaction (MRD-CI) method was adopted for determination of molecular electronic states. The initial channels correspond to the quintet and triplet states for the corresponding collision processes, respectively. Four molecular states in the quintet manifold and eight molecular states in the triplet manifold were coupled. In the quintet manifold, the charge-transfer cross sections for F2++H -> F++H+ range from 1.3x10(-22) cm(2) at 20 eV/u to 2.5x10(-15)cm(2) at 10 keV/u. The cross sections of the reverse process, F++H+-> F2++H, range from 3.0x10(-22) cm(2)to 2.3x10(-15) cm(2) in the same energy range. In the triplet states, the charge-transfer cross sections for F2++H -> F++H+ range from 1.1x10(-18) cm(2) to 2.5x10(-16) cm(2), and its reverse process gives charge-transfer cross sections ranging from 1.7x10(-24) cm(2) to 1.5x10(-17) cm(2).