Quantum dynamics calculations for e+  + LiH → Li+ + [H−; e+] dissociative positron attachment using a pseudopotential model

Publication date: 1 January 2018 Source:Computational and Theoretical Chemistry, Volume 1123 Author(s): Kento Suzuki, Toshiyuki Takayanagi, Yukiumi Kita, Masanori Tachikawa, Takayuki Oyamada We theoretically discuss the dynamics of the chemical reaction process induced by positron attachment, e + + LiH → Li+ + [H−; e +]. Simple model pseudopotentials were developed on the basis of the electrostatic interaction between e + and LiH with a large dipole moment, where some numerical parameters were chosen to qualitatively reproduce the previous-reported ab initio positron-bound adiabatic potential energy curve of [LiH; e +]. Using the developed pseudopotential models, we have performed time-independent quantum scattering calculations using the hyperspherical coordinate. Although the main scattering processes of the e + + LiH collision are rotational and vibrational excitation processes, it is found that the calculated probabilities for the dissociative positron attachment (DPA) process are not very small within the present pseudopotential framework. This suggest that the DPA process to LiH can be observed in the future experiments. Graphical abstract

Source: Computational and Theoretical Chemistry - December 6, 2017 Category: Chemistry Source Type: research