Speaker
Description
The lithium chemistry has received a great attention in recent years due to the importance that LiH molecules and its ionic variants can have in the primordial universe1,2. The reaction LiH + H → Li + H2 is considered to contribute to LiH depletion, while the hydrogen-exchange reaction LiH + H → LiH + H leads to the retention of LiH in this process.
In this work we report our recent studies on the long-range interactions between the reactants of those reactions. For the LiHH system, the main contribution for the long-range interactions is the dispersion interaction. To modeling the dispersion interaction, the parallel and perpendicular values of the polarizabilities, α, for the diatomics (H-H and Li-H) have been calculated and fitted.
The dispersion interaction coefficients C6 have been computed as C8 and C10 have been semiempirically estimated from C6 using a universal correlation. The total dispersion interaction was obtained as a function of Cn and inter-atomic distances3. The dynamical correlation energy has been obtained for the interaction H-LiH and Li-HH.
