2 research outputs found
Ab initio calculation of H + He charge transfer cross sections for plasma physics
The charge transfer in low energy (0.25 to 150 eV/amu) H() + He
collisions is investigated using a quasi-molecular approach for the as
well as the first two singlet states. The diabatic potential energy
curves of the HeH molecular ion are obtained from the adiabatic potential
energy curves and the non-adiabatic radial coupling matrix elements using a
two-by-two diabatization method, and a time-dependent wave-packet approach is
used to calculate the state-to-state cross sections. We find a strong
dependence of the charge transfer cross section in the principal and orbital
quantum numbers and of the initial or final state. We estimate the
effect of the non-adiabatic rotational couplings, which is found to be
important even at energies below 1 eV/amu. However, the effect is small on the
total cross sections at energies below 10 eV/amu. We observe that to calculate
charge transfer cross sections in a manifold, it is only necessary to
include states with , and we discuss the limitations of our
approach as the number of states increases.Comment: 14 pages, 10 figure
Ab initio calculation of the 66 low lying electronic states of HeH: adiabatic and diabatic representations
We present an ab initio study of the HeH molecule. Using the quantum
chemistry package MOLPRO and a large adapted basis set, we have calculated the
adiabatic potential energy curves of the first 20 , 19
, 12 , 9 , 4 and 2 electronic
states of the ion in CASSCF and CI approaches. The results are compared with
previous works. The radial and rotational non-adiabatic coupling matrix
elements as well as the dipole moments are also calculated. The asymptotic
behaviour of the potential energy curves and of the various couplings between
the states is also studied. Using the radial couplings, the diabatic
representation is defined and we present an example of our diabatization
procedure on the states.Comment: v2. Minor text changes. 28 pages, 18 figures. accepted in J. Phys.