Electronic structure and time-dependent description of rotational predissociation of LiH

The adiabatic potential energy curves of the 1 Σ + and 1 Π states of the LiH molecule were calculated. They correlate asymptotically to atomic states, such as 2s + 1s, 2p + 1s, 3s + 1s, 3p + 1s, 3d + 1s, 4s + 1s, 4p + 1s and 4d + 1s. A very good agreement was found between our calculated spectroscopic parameters and the experimental ones. The dynamics of the rotational predissociation process of the 1 1 Π state were studied by solving the time-dependent Schrödinger equation. The classical experiment of Velasco [ Can. J. Phys. , 1957, 35 , 1204] on dissociation in the 1 1 Π state is explained for the first time in detail. The adiabatic potential energy curves of the LiH molecule have been calculated. By solving the TDSE, the classical experiment of Velasco on dissociation in the 1 Π state has been explained for the first time in detail.