1 research outputs found
Potential Energy Surfaces for the First Two Lowest-Lying Electronic States of the LiH<sub>2</sub><sup>+</sup> System, and Dynamics of the H<sup>+</sup> + LiH β H<sub>2</sub><sup>+</sup> + Li + Reactions
Two new potential energy surfaces
are established for the ground
and first excited electronic states of the LiH<sub>2</sub><sup>+</sup> system, which are important for the astrophysics-related H<sup>+</sup> + LiH<sup>+</sup> and H<sup>+</sup> + LiH reactions. The ab initio
energy points are calculated using the complete active space self-consistent
field and multireference configuration interaction method with aug-cc-pVQZ
basis set. At each state, more than 40000 energy points are calculated.
The spectroscopic constants of the diatoms and the topographical characters
of the new surfaces are examined in detail, showing good agreement
with the available literature results. The reaction probabilities,
integral and differential cross sections, and rate constants for the
H<sup>+</sup> + LiH β H<sub>2</sub><sup>+</sup> + Li reactions
are obtained by performing quantum dynamics calculations, and compared
with the previous literature results. The reaction mechanisms are
discussed in detail. It is shown that the new surfaces can be recommended
for the dynamics study of the H<sup>+</sup> + LiH<sup>+</sup> and
H<sup>+</sup> + LiH<sup>+</sup> reactions and other research including
LiH<sub>2</sub><sup>+</sup> based rovibrational spectra and cluster
dynamics