2026-04-13T05:44:28Zhttps://recercat.cat/oai/request
oai:recercat.cat:10256/256112024-11-15T08:02:06Zcom_2072_452955com_2072_2054col_2072_453073
RECERCAT author Escayola Gordils, Sílvia author Jimenez-Izal, Elisa author Matito i Gras, Eduard author Ugalde, Jesús M. author Grande-Aztatzi, Rafael author Mercero, Jose M. 2024-11-15T08:02:06Z 2024-11-15T08:02:06Z 2024-03-26 http://hdl.handle.net/10256/25611 Low lying electronic states of Al3−, Ga3−, In3−, and Tl3− have been characterized using high level multiconfigurational quasi degenerate perturbation theory on the multiconfigurational self-consistent field. Among these species, the singlet Image ID:d4cp00484a-t1.gif states emerge as the predominant energy minima, displaying remarkable stability. However, within the Tl3− series, our investigation leads to the identification of the high-spin Image ID:d4cp00484a-t2.gif, as the most stable spin state, a result corroborated by previous experimental detection via photoelectron spectroscopy. Similarly, we have also identified the singlet state of In3− as the signal detected previously experimentally. By applying Mandado's rules and an array of aromaticity indicators, it is conclusively demonstrated that both the singlet and quintet states exhibit multiple-fold aromaticity, while the triplets exhibit conflicting aromaticity. Furthermore, this investigation highlights the significant impact of relativistic effects, as they enhance the stability of the Image ID:d4cp00484a-t3.gif state relative to its singlet counterpart. These findings shed new light on the electronic structures and properties of these ions, offering valuable insights into their chemical behavior and potential applicationsThe authors thank for technical and human support provided by IZO-SGI (SGIker) of UPV/EHU and European funding (ERDF and ESF) and the DIPC. Financial support comes from Eusko Jaurlaritza (Basque Government) through the project IT588-22 and from Grant No. PID2020-114754GAI00 provided by MCIN/AEI/10.13039/501100011033. The authors thankfully acknowledge also the computer resources at MareNostrum and the technical support provided by the Barcelona Supercomputing Center (Grant No. QHS-2022- 2-002 and QHS-2022-3-0015). E. M. acknowledges funding from Agencia Española de Investigación, “FEDER Una manera de hacer Europa” (PID2022-140666NB-C21), the Donostia International Physics Center (DIPC-INV-003132) and Eusko Jaurlaritza (PIBA_2023_1_0055). Open Access funding provided by University of Basque Country (UPV/EHU) Attribution 4.0 International http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess Química quàntica Quantum chemistry Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion peer-reviewed