Diffusion Monte Carlo calculations on the low-lying states of LaX (X = Ge, As, Te)

Abstract

The spectroscopic and molecular properties of the title molecules have been investigated by means of the diffusion Monte Carlo (DMC) method, to provide theoretical information for molecular species that are scarce in literature. To this aim, potential energy curves have been constructed for the selected dimers in neutral and anionic forms within DMC employing single determinant trial wave functions of orbitals obtained from density functional theory calculations. Bond length, transition energy, vibrational frequency, and electron affinity have been determined for each species. Results have been discussed and compared with their isovalents where available.