Ab Initio Calculations on the Ground and Excited Electronic States of Thorium-Ammonia, Thorium-Aza-Crown, and Thorium-Crown Ether Complexes.

ABSTRACT: Positively charged metal-ammonia complexes are known to host peripheral, diffuse electrons around their molecular skeleton. The resulting neutral species form materials known as expanded or liquid metals. Alkali, alkaline earth, and transition metals have been investigated previously in experimental and theoretical studies of both the gas and condensed phase. This work is the first ab initio exploration of an f-block metal-ammonia complex. The ground and excited states are calculated for Th^0-3+ complexes with ammonia, crown ethers, and aza-crown ethers. For Th³⁺ complexes, the one valence electron Th populates the metal's 6d or 7f orbitals. For Th^0-2+, the additional electrons prefer occupation of the outer s- and p-type orbitals of the

SUBMITTER: Lu Z 

PROVIDER: S-EPMC10301992 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature