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

Abstract

Adiabatic potential energy curves of the ${}^1{\Sigma }^{+}$ and ${}^1\Pi$ states of the LiH molecule have been calculated. They correlate asymptotically to atomic states, like 2s+1s, 2p+1s, 3s+1s, 3p+1s, 3d+1s, 4s+1s, 4p+1s and 4d+1s. Very good agreement is found between our calculated spectroscopic parameters and experimental ones. The dynamics of the rotational predissociation process of the $1^1\Pi$ state has been studied by solving the time-dependent Schrödinger equation. The classical experiment of Velasco [Can. J. Phys. {35}, 1204 (1957)] on dissociation in the $1^1\Pi$ state is explained in detail.