Small Fe bearing ring molecules of possible astrophysical interest: molecular properties and rotational spectra

Abstract

A number of small, cyclic molecules containing several carbon atoms in their ring structure has been identified in different astrophysical environments. It is the aim of this work to study important molecular properties of such heterocyclic species bearing an iron atom, which is one of the most abundant cosmic elements. Quantum theoretical calculations based on a density functional approach have been employed to investigate physical properties of six small cyclic carbon and hydrocarbon molecules containing iron as a hetero atom, viz. FeC2H n and FeC3H n (n=0,2,4). The full geometry optimisation at the chosen level of electronic structure theory (B3LYP/6-31G(d)) including vibrational anharmonicities and non-rigidity, has furnished values for the rotational constants of these species to an expected accuracy of about one per cent. We present structural, electronic, vibrational, and rotational molecular properties including line frequencies, line strengths, and transition probabilities. These results may be helpful for identifying these molecules in future laboratory experiments in view of tentative astronomical observations.