Thorium tetrahalides up to ThAt4 have been studied for bonding, frontier molecular orbitals and molecular surface properties. The molecules have been optimized by meta-GGA density functional TPSS and some of their properties were calculated by using the Gaussian quantum chemical program package. The optimized geometry of ThAt4 is given in Fig.1. All the structures have Td symmetry. The wave function analysis of the optimized structures have been analayzed using Multiwfn. As a result of molecular surface analysis, it is concluded that variance, molecular polarity index and sphericity decreases with an increase in the atomic number, Z, of the halogen atom. Conversely, the charge of Th decreases with the atomic number of halogen atom as inferred by the electronegativity trend. After molecular orbital decomposition analysis, the highest contributions to HOMO come from halogens, since the LUMO is almost formed from s and f orbitals of Th. The HOMO-LUMO energy gap decreases with the atomic number of halogens. The decrease stems mostly from an increase in HOMO values. Additionally, the Wiberg bond order under NAO basis is found to gradually increases with Z of halogen. The other bond order values (MBO and FBO) exhibits a similar trend. It can be said that the number of the shared electrons generally increase with Z of the halogen.

Density functional theory analysis of ThX4 (X=F-At)

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