Applications of coupled cluster theory on AI, Li, N, and O-containing small molecules
Turney, Justin Matthew
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Two sets of isomers, dialuminum monoxide (AlOAl / AlAlO) and lithium nitroxide (LiON / LiNO), are investigated with a variety of high-level ab initio techniques. The electronic structure of the AlAlO isomer was of particular difficulty due to its weak metal-metal bonding, likewise for its transition state to AlOAl. A detailed study of its ground state potential energy surface was conducted to address the question of why experimentalists have been unable to detect AlAlO. A different problem has plagued the history of lithium nitroxide. Application of one level of theory suggests LiON to be the energetic minimum. Use of another favors LiNO. Then to complicate the matter even more, there is a possibility of a bent structure as well. A definitive study of this system including their connecting transition states has been performed using coupled cluster theory and sufficiently large basis sets.