Comparative study of spectroscopic properties of some indium, tin and antimony compounds

Abstract

Spectroscopic properties of dimers, hydrides, oxides, fluorides and sulphides of the elements In, Sn and Sb have been calculated using energy-adjusted pseudopotentials. Results are given for bond lengths R_e , dissociation energies D_e , vibrational frequencies ω _e and dipole moments μ _e of the ground states. Comparison is made both with experimental and theoretical values, where available. The influence of core-core overlap, of valence correlation as well as of core-valence correlation is discussed. For In₂, three low-lying states have been investigated. Contrary to experimental results, the ground state of In₂ is found to be ³Π. Ionization potentials of In, Sn, Sb and electron affinities of O, F, S have also been calculated.