Computational studies of one-electron properties of lithium hydride in confinement

Dipole moments, dipole polarizabilities, and electric field gradients of the ground and the first 1Σ+ excited electronic state as well as the dissociative state a 3Σ+ of a LiH molecule subjected to a cylindrical harmonic confining potential were calculated by means of the second-order configuration interaction method. The response of these quantities to the confining potential was discussed in terms of the bonding characteristics of the electronic states of a LiH molecule.