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State-of-the-art ab initio techniques have been applied to compute thepotential energy surface for the lithium atom interacting with the lithiumhydride molecule in the Born-Oppenheimer approximation. The interactionpotential was obtained using a combination of the explicitly correlatedunrestricted coupled-cluster method with single, double, and noniterativetriple excitations [UCCSD(T)-F12] for the core-core and core-valencecorrelation and full configuration interaction for the valence-valencecorrelation. The potential energy surface has a global minimum 8743 cm^{-1}deep if the Li-H bond length is held fixed at the monomer equilibrium distanceor 8825 cm^{-1} deep if it is allowed to vary. In order to evaluate theperformance of the conventional CCSD(T) approach, calculations were carried outusing correlation-consistent polarized valence X-tuple-zeta bases, with Xranging from 2 to 5. The contribution beyond the CCSD(T)-F12 model, obtainedfrom full configuration interaction (FCI) calculations for the valence-valencecorrelation, was shown to be very small. At linear LiH-Li geometries theground-state potential shows an avoided crossing with an ion-pairpotential.Using both adiabatic and diabatic pictures we analyse the interactionbetween the two potential energy surfaces and its possible impact on thecollisional dynamics. When the LiH bond is allowed to vary, a seam of conicalintersections appears at C_{2v} geometries. At the linear LiH-Li geometry, theconical intersection is at a Li-H distance which is only slightly larger thanthe monomer equilibrium distance, but for nonlinear geometries it quicklyshifts to Li-H distances that are well outside the classical turning points ofthe ground-state potential of LiH. Finally, the reaction channels for theexchange and insertion reactions are also analyzed.

Interaction between LiH molecule and Li atom from state-of-the-art electronic structure calculations